(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine

C56H67N15O8S — CID 157256395

About (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine

(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine (PubChem CID 157256395) has the molecular formula C56H67N15O8S and a molecular weight of 1110.32 g/mol. Its IUPAC name is (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
• PubChem CID: 157256395
• Molecular Formula: C56H67N15O8S
• Molecular Weight: 1110.32 g/mol
• Exact Mass: 1109.50
• IUPAC Name: (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
• SMILES: CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(S(C)(=O)=O)C2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCO[C@H](C)C2)ncn1.CO[C@H]1CN(c2cc(C3=NCc4cnc(OC(C)C)cc43)ncn2)C[C@@H]1O
• InChI: InChI=1S/C19H23N5O3.C19H23N5O2.C18H21N5O3S/c1-11(2)27-18-4-13-12(6-20-18)7-21-19(13)14-5-17(23-10-22-14)24-8-15(25)16(9-24)26-3;1-12(2)26-18-6-15-14(8-20-18)9-21-19(15)16-7-17(23-11-22-16)24-4-5-25-13(3)10-24;1-11(2)26-17-4-14-12(6-19-17)7-20-18(14)15-5-16(22-10-21-15)23-8-13(9-23)27(3,24)25/h4-6,10-11,15-16,25H,7-9H2,1-3H3;6-8,11-13H,4-5,9-10H2,1-3H3;4-6,10-11,13H,7-9H2,1-3H3/t15-,16-;13-;/m01./s1
• InChIKey: AWYDLQRMNZTDDN-DHNDKOHBSA-N
• XLogP: 4.68
• TPSA: 263.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.32
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?

The IUPAC name of (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine (CID 157256395) is (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine.

What is the SMILES notation for (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?

The canonical SMILES for (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine is CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(S(C)(=O)=O)C2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCO[C@H](C)C2)ncn1.CO[C@H]1CN(c2cc(C3=NCc4cnc(OC(C)C)cc43)ncn2)C[C@@H]1O.

What is the InChIKey of (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?

The InChIKey is AWYDLQRMNZTDDN-DHNDKOHBSA-N. The full InChI is InChI=1S/C19H23N5O3.C19H23N5O2.C18H21N5O3S/c1-11(2)27-18-4-13-12(6-20-18)7-21-19(13)14-5-17(23-10-22-14)24-8-15(25)16(9-24)26-3;1-12(2)26-18-6-15-14(8-20-18)9-21-19(15)16-7-17(23-11-22-16)24-4-5-25-13(3)10-24;1-11(2)26-17-4-14-12(6-19-17)7-20-18(14)15-5-16(22-10-21-15)23-8-13(9-23)27(3,24)25/h4-6,10-11,15-16,25H,7-9H2,1-3H3;6-8,11-13H,4-5,9-10H2,1-3H3;4-6,10-11,13H,7-9H2,1-3H3/t15-,16-;13-;/m01./s1.

What are the key properties of (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?

(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine has a molecular weight of 1110.32 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine;1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 157256395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).