4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide

C30H34N8O2 — CID 172556647

About 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide

4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide (PubChem CID 172556647) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
• PubChem CID: 172556647
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
• SMILES: N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6[C@@H]7CC[C@H]6COC7)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C30H34N8O2/c31-21-2-1-11-37(15-21)14-19-9-10-32-27(12-19)30(39)35-22-5-3-20(4-6-22)26-13-25-28(36-26)33-18-34-29(25)38-23-7-8-24(38)17-40-16-23/h3-6,9-10,12-13,18,21,23-24H,1-2,7-8,11,14-17,31H2,(H,35,39)(H,33,34,36)/t21-,23-,24+/m1/s1
• InChIKey: OFPCEINESYNXKI-JRFVFWCSSA-N
• XLogP: 3.56
• TPSA: 125.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide (CID 172556647) is 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide is N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6[C@@H]7CC[C@H]6COC7)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide?

The InChIKey is OFPCEINESYNXKI-JRFVFWCSSA-N. The full InChI is InChI=1S/C30H34N8O2/c31-21-2-1-11-37(15-21)14-19-9-10-32-27(12-19)30(39)35-22-5-3-20(4-6-22)26-13-25-28(36-26)33-18-34-29(25)38-23-7-8-24(38)17-40-16-23/h3-6,9-10,12-13,18,21,23-24H,1-2,7-8,11,14-17,31H2,(H,35,39)(H,33,34,36)/t21-,23-,24+/m1/s1.

What are the key properties of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide?

4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 172556647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).