2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
C138H143N35O16S — CID 159413564
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
SMILESCn1cc(-n2ccc3nc(Cc4cc5n(c4)CCNC5=O)nc(OC4CCOCC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccc(C(=O)N5CCOCC5)cc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccc(N5CCOCC5)cc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccccc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cccnc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4csc5ccccc45)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C26H28N6O4.C25H28N6O3.C23H25N7O3.C23H21N5O2S.C21H21N5O2.C20H20N6O2/c1-30-16-20(15-27-30)32-8-6-22-24(32)25(36-21-7-11-35-17-21)29-23(28-22)14-18-2-4-19(5-3-18)26(33)31-9-12-34-13-10-31;1-29-16-20(15-26-29)31-8-6-22-24(31)25(34-21-7-11-33-17-21)28-23(27-22)14-18-2-4-19(5-3-18)30-9-12-32-13-10-30;1-28-14-16(12-25-28)30-6-2-18-21(30)23(33-17-3-8-32-9-4-17)27-20(26-18)11-15-10-19-22(31)24-5-7-29(19)13-15;1-27-12-16(11-24-27)28-8-6-19-22(28)23(30-17-7-9-29-13-17)26-21(25-19)10-15-14-31-20-5-3-2-4-18(15)20;1-25-13-16(12-22-25)26-9-7-18-20(26)21(28-17-8-10-27-14-17)24-19(23-18)11-15-5-3-2-4-6-15;1-25-12-15(11-22-25)26-7-4-17-19(26)20(28-16-5-8-27-13-16)24-18(23-17)9-14-3-2-6-21-10-14/h2-6,8,15-16,21H,7,9-14,17H2,1H3;2-6,8,15-16,21H,7,9-14,17H2,1H3;2,6,10,12-14,17H,3-5,7-9,11H2,1H3,(H,24,31);2-6,8,11-12,14,17H,7,9-10,13H2,1H3;2-7,9,12-13,17H,8,10-11,14H2,1H3;2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t2*21-;;2*17-;16-/m00.000/s1
InChIKeyLOWPQXYWCJMQHW-FMEQEKQNSA-N
MW2579.96 g/mol
LogP16.33
Rot. Bonds32
About 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 159413564) has the molecular formula C138H143N35O16S and a molecular weight of 2579.96 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone |
|---|---|
| PubChem CID | 159413564 |
| Molecular Formula | C138H143N35O16S |
| Molecular Weight | 2579.96 g/mol |
| Exact Mass | 2578.12 |
| IUPAC Name | 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone |
| SMILES | Cn1cc(-n2ccc3nc(Cc4cc5n(c4)CCNC5=O)nc(OC4CCOCC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccc(C(=O)N5CCOCC5)cc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccc(N5CCOCC5)cc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccccc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cccnc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4csc5ccccc45)nc(O[C@H]4CCOC4)c32)cn1 |
| InChI | InChI=1S/C26H28N6O4.C25H28N6O3.C23H25N7O3.C23H21N5O2S.C21H21N5O2.C20H20N6O2/c1-30-16-20(15-27-30)32-8-6-22-24(32)25(36-21-7-11-35-17-21)29-23(28-22)14-18-2-4-19(5-3-18)26(33)31-9-12-34-13-10-31;1-29-16-20(15-26-29)31-8-6-22-24(31)25(34-21-7-11-33-17-21)28-23(27-22)14-18-2-4-19(5-3-18)30-9-12-32-13-10-30;1-28-14-16(12-25-28)30-6-2-18-21(30)23(33-17-3-8-32-9-4-17)27-20(26-18)11-15-10-19-22(31)24-5-7-29(19)13-15;1-27-12-16(11-24-27)28-8-6-19-22(28)23(30-17-7-9-29-13-17)26-21(25-19)10-15-14-31-20-5-3-2-4-18(15)20;1-25-13-16(12-22-25)26-9-7-18-20(26)21(28-17-8-10-27-14-17)24-19(23-18)11-15-5-3-2-4-6-15;1-25-12-15(11-22-25)26-7-4-17-19(26)20(28-16-5-8-27-13-16)24-18(23-17)9-14-3-2-6-21-10-14/h2-6,8,15-16,21H,7,9-14,17H2,1H3;2-6,8,15-16,21H,7,9-14,17H2,1H3;2,6,10,12-14,17H,3-5,7-9,11H2,1H3,(H,24,31);2-6,8,11-12,14,17H,7,9-10,13H2,1H3;2-7,9,12-13,17H,8,10-11,14H2,1H3;2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t2*21-;;2*17-;16-/m00.000/s1 |
| InChIKey | LOWPQXYWCJMQHW-FMEQEKQNSA-N |
| XLogP | 16.33 |
| TPSA | 490.87 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 190 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2579.96 |
| LogP ≤ 5 | 16.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 50 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone (CID 159413564) is 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone is Cn1cc(-n2ccc3nc(Cc4cc5n(c4)CCNC5=O)nc(OC4CCOCC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccc(C(=O)N5CCOCC5)cc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccc(N5CCOCC5)cc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccccc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cccnc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4csc5ccccc45)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is LOWPQXYWCJMQHW-FMEQEKQNSA-N. The full InChI is InChI=1S/C26H28N6O4.C25H28N6O3.C23H25N7O3.C23H21N5O2S.C21H21N5O2.C20H20N6O2/c1-30-16-20(15-27-30)32-8-6-22-24(32)25(36-21-7-11-35-17-21)29-23(28-22)14-18-2-4-19(5-3-18)26(33)31-9-12-34-13-10-31;1-29-16-20(15-26-29)31-8-6-22-24(31)25(34-21-7-11-33-17-21)28-23(27-22)14-18-2-4-19(5-3-18)30-9-12-32-13-10-30;1-28-14-16(12-25-28)30-6-2-18-21(30)23(33-17-3-8-32-9-4-17)27-20(26-18)11-15-10-19-22(31)24-5-7-29(19)13-15;1-27-12-16(11-24-27)28-8-6-19-22(28)23(30-17-7-9-29-13-17)26-21(25-19)10-15-14-31-20-5-3-2-4-18(15)20;1-25-13-16(12-22-25)26-9-7-18-20(26)21(28-17-8-10-27-14-17)24-19(23-18)11-15-5-3-2-4-6-15;1-25-12-15(11-22-25)26-7-4-17-19(26)20(28-16-5-8-27-13-16)24-18(23-17)9-14-3-2-6-21-10-14/h2-6,8,15-16,21H,7,9-14,17H2,1H3;2-6,8,15-16,21H,7,9-14,17H2,1H3;2,6,10,12-14,17H,3-5,7-9,11H2,1H3,(H,24,31);2-6,8,11-12,14,17H,7,9-10,13H2,1H3;2-7,9,12-13,17H,8,10-11,14H2,1H3;2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t2*21-;;2*17-;16-/m00.000/s1.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 2579.96 g/mol, XLogP of 16.33, 32 rotatable bonds, 1 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;7-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;4-[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]morpholine;[4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 159413564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159413564 — identifiers, structure, computed properties (public domain)
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