2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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

C133H137N37O16 — CID 161259891

About 2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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 161259891) has the molecular formula C133H137N37O16 and a molecular weight of 2509.80 g/mol. Its IUPAC name is 2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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: 161259891
• Molecular Formula: C133H137N37O16
• Molecular Weight: 2509.80 g/mol
• Exact Mass: 2508.10
• IUPAC Name: 2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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(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(Cc4cnn(-c5cccnc5)c4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cnoc4)nc(O[C@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C26H28N6O4.C25H28N6O3.C23H22N8O2.C21H21N5O2.C20H20N6O2.C18H18N6O3/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;1-29-14-18(12-25-29)30-7-4-20-22(30)23(33-19-5-8-32-15-19)28-21(27-20)9-16-10-26-31(13-16)17-3-2-6-24-11-17;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;1-23-9-13(8-19-23)24-4-2-15-17(24)18(27-14-3-5-25-11-14)22-16(21-15)6-12-7-20-26-10-12/h2-6,8,15-16,21H,7,9-14,17H2,1H3;2-6,8,15-16,21H,7,9-14,17H2,1H3;2-4,6-7,10-14,19H,5,8-9,15H2,1H3;2-7,9,12-13,17H,8,10-11,14H2,1H3;2-4,6-7,10-12,16H,5,8-9,13H2,1H3;2,4,7-10,14H,3,5-6,11H2,1H3/t2*21-;19-;17-;16-;14-/m000000/s1
• InChIKey: VCKLNUOOUCMUHR-XSRPQELTSA-N
• XLogP: 14.75
• TPSA: 513.58 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 33
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2509.80
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

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-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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 161259891) is 2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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(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(Cc4cnn(-c5cccnc5)c4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cnoc4)nc(O[C@H]4CCOC4)c32)cn1.

What is the InChIKey of 2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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 VCKLNUOOUCMUHR-XSRPQELTSA-N. The full InChI is InChI=1S/C26H28N6O4.C25H28N6O3.C23H22N8O2.C21H21N5O2.C20H20N6O2.C18H18N6O3/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;1-29-14-18(12-25-29)30-7-4-20-22(30)23(33-19-5-8-32-15-19)28-21(27-20)9-16-10-26-31(13-16)17-3-2-6-24-11-17;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;1-23-9-13(8-19-23)24-4-2-15-17(24)18(27-14-3-5-25-11-14)22-16(21-15)6-12-7-20-26-10-12/h2-6,8,15-16,21H,7,9-14,17H2,1H3;2-6,8,15-16,21H,7,9-14,17H2,1H3;2-4,6-7,10-14,19H,5,8-9,15H2,1H3;2-7,9,12-13,17H,8,10-11,14H2,1H3;2-4,6-7,10-12,16H,5,8-9,13H2,1H3;2,4,7-10,14H,3,5-6,11H2,1H3/t2*21-;19-;17-;16-;14-/m000000/s1.

What are the key properties of 2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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 2509.80 g/mol, XLogP of 14.75, 33 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-[(1-pyridin-3-ylpyrazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidine;4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;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 161259891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).