4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C39H47N9O3 — CID 172623948

About 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 172623948) has the molecular formula C39H47N9O3 and a molecular weight of 689.87 g/mol. Its IUPAC name is 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 172623948
• Molecular Formula: C39H47N9O3
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.38
• IUPAC Name: 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• SMILES: C=C(CN1C2CCCC1CC2)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C39H47N9O3/c1-26(22-48-31-5-2-6-32(48)12-11-31)38(49)44-30-4-3-15-46(24-30)23-27-13-14-40-35(20-27)39(50)43-29-9-7-28(8-10-29)34-21-33-36(45-34)41-25-42-37(33)47-16-18-51-19-17-47/h7-10,13-14,20-21,25,30-32H,1-6,11-12,15-19,22-24H2,(H,43,50)(H,44,49)(H,41,42,45)/t30-,31?,32?/m1/s1
• InChIKey: XDSUFGIYXFNDEG-JFHKUKGMSA-N
• XLogP: 4.76
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 172623948) is 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is C=C(CN1C2CCCC1CC2)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is XDSUFGIYXFNDEG-JFHKUKGMSA-N. The full InChI is InChI=1S/C39H47N9O3/c1-26(22-48-31-5-2-6-32(48)12-11-31)38(49)44-30-4-3-15-46(24-30)23-27-13-14-40-35(20-27)39(50)43-29-9-7-28(8-10-29)34-21-33-36(45-34)41-25-42-37(33)47-16-18-51-19-17-47/h7-10,13-14,20-21,25,30-32H,1-6,11-12,15-19,22-24H2,(H,43,50)(H,44,49)(H,41,42,45)/t30-,31?,32?/m1/s1.

What are the key properties of 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 689.87 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 172623948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).