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

C35H40N8O5S — CID 172623422

About 4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide (PubChem CID 172623422) has the molecular formula C35H40N8O5S and a molecular weight of 684.82 g/mol. Its IUPAC name is 4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
• PubChem CID: 172623422
• Molecular Formula: C35H40N8O5S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.28
• IUPAC Name: 4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
• SMILES: C=C(CS(C)(=O)=O)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6C7CCC6COC7)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C35H40N8O5S/c1-22(20-49(2,46)47)34(44)40-26-4-3-13-42(17-26)16-23-11-12-36-31(14-23)35(45)39-25-7-5-24(6-8-25)30-15-29-32(41-30)37-21-38-33(29)43-27-9-10-28(43)19-48-18-27/h5-8,11-12,14-15,21,26-28H,1,3-4,9-10,13,16-20H2,2H3,(H,39,45)(H,40,44)(H,37,38,41)/t26-,27?,28?/m1/s1
• InChIKey: DGMKSRXRQNMAKM-VOYUOQKBSA-N
• XLogP: 3.32
• TPSA: 162.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide (CID 172623422) is 4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide is C=C(CS(C)(=O)=O)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6C7CCC6COC7)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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 DGMKSRXRQNMAKM-VOYUOQKBSA-N. The full InChI is InChI=1S/C35H40N8O5S/c1-22(20-49(2,46)47)34(44)40-26-4-3-13-42(17-26)16-23-11-12-36-31(14-23)35(45)39-25-7-5-24(6-8-25)30-15-29-32(41-30)37-21-38-33(29)43-27-9-10-28(43)19-48-18-27/h5-8,11-12,14-15,21,26-28H,1,3-4,9-10,13,16-20H2,2H3,(H,39,45)(H,40,44)(H,37,38,41)/t26-,27?,28?/m1/s1.

What are the key properties of 4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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 684.82 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(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 172623422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).