3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine

C114H119N35O14S2 — CID 158744189

About 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine

3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine (PubChem CID 158744189) has the molecular formula C114H119N35O14S2 and a molecular weight of 2267.57 g/mol. Its IUPAC name is 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine
• PubChem CID: 158744189
• Molecular Formula: C114H119N35O14S2
• Molecular Weight: 2267.57 g/mol
• Exact Mass: 2265.91
• IUPAC Name: 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine
• SMILES: Cc1cc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.Cc1cc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)n[nH]1.Cc1cc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)on1.Cn1cc(-n2ccc3nc(Cc4ccc[nH]4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccsc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cnoc4)nc(O[C@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C20H21N5O2S.C19H21N7O2.C19H20N6O3.C19H20N6O2.C19H19N5O2S.C18H18N6O3/c1-13-7-14(12-28-13)8-18-22-17-3-5-25(15-9-21-24(2)10-15)19(17)20(23-18)27-16-4-6-26-11-16;1-12-7-13(24-23-12)8-17-21-16-3-5-26(14-9-20-25(2)10-14)18(16)19(22-17)28-15-4-6-27-11-15;1-12-7-15(28-23-12)8-17-21-16-3-5-25(13-9-20-24(2)10-13)18(16)19(22-17)27-14-4-6-26-11-14;1-24-11-14(10-21-24)25-7-4-16-18(25)19(27-15-5-8-26-12-15)23-17(22-16)9-13-3-2-6-20-13;1-23-10-14(9-20-23)24-5-2-16-18(24)19(26-15-3-6-25-11-15)22-17(21-16)8-13-4-7-27-12-13;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/h3,5,7,9-10,12,16H,4,6,8,11H2,1-2H3;3,5,7,9-10,15H,4,6,8,11H2,1-2H3,(H,23,24);3,5,7,9-10,14H,4,6,8,11H2,1-2H3;2-4,6-7,10-11,15,20H,5,8-9,12H2,1H3;2,4-5,7,9-10,12,15H,3,6,8,11H2,1H3;2,4,7-10,14H,3,5-6,11H2,1H3/t16-;15-;14-;2*15-;14-/m000000/s1
• InChIKey: IMRFSCWTSSFEBH-KRBKHWNNSA-N
• XLogP: 14.55
• TPSA: 498.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 49
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.57
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine?

The IUPAC name of 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine (CID 158744189) is 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine.

What is the SMILES notation for 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine?

The canonical SMILES for 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine is Cc1cc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.Cc1cc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)n[nH]1.Cc1cc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)on1.Cn1cc(-n2ccc3nc(Cc4ccc[nH]4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4ccsc4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cnoc4)nc(O[C@H]4CCOC4)c32)cn1.

What is the InChIKey of 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine?

The InChIKey is IMRFSCWTSSFEBH-KRBKHWNNSA-N. The full InChI is InChI=1S/C20H21N5O2S.C19H21N7O2.C19H20N6O3.C19H20N6O2.C19H19N5O2S.C18H18N6O3/c1-13-7-14(12-28-13)8-18-22-17-3-5-25(15-9-21-24(2)10-15)19(17)20(23-18)27-16-4-6-26-11-16;1-12-7-13(24-23-12)8-17-21-16-3-5-26(14-9-20-25(2)10-14)18(16)19(22-17)28-15-4-6-27-11-15;1-12-7-15(28-23-12)8-17-21-16-3-5-25(13-9-20-24(2)10-13)18(16)19(22-17)27-14-4-6-26-11-14;1-24-11-14(10-21-24)25-7-4-16-18(25)19(27-15-5-8-26-12-15)23-17(22-16)9-13-3-2-6-20-13;1-23-10-14(9-20-23)24-5-2-16-18(24)19(26-15-3-6-25-11-15)22-17(21-16)8-13-4-7-27-12-13;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/h3,5,7,9-10,12,16H,4,6,8,11H2,1-2H3;3,5,7,9-10,15H,4,6,8,11H2,1-2H3,(H,23,24);3,5,7,9-10,14H,4,6,8,11H2,1-2H3;2-4,6-7,10-11,15,20H,5,8-9,12H2,1H3;2,4-5,7,9-10,12,15H,3,6,8,11H2,1H3;2,4,7-10,14H,3,5-6,11H2,1H3/t16-;15-;14-;2*15-;14-/m000000/s1.

What are the key properties of 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine?

3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine has a molecular weight of 2267.57 g/mol, XLogP of 14.55, 30 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-oxazole;5-(1-methylpyrazol-4-yl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-3-yl)methyl]-4-[(3S)-oxolan-3-yl]oxypyrrolo[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;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(1H-pyrrol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine;5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 158744189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).