N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

C32H35N7O3 — CID 164539305

About N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 164539305) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 164539305
• Molecular Formula: C32H35N7O3
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.28
• IUPAC Name: N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(C6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C32H35N7O3/c1-2-29(40)36-25-4-3-13-39(19-25)18-21-9-12-33-28(16-21)32(41)37-24-7-5-22(6-8-24)27-17-26-30(23-10-14-42-15-11-23)34-20-35-31(26)38-27/h2,5-9,12,16-17,20,23,25H,1,3-4,10-11,13-15,18-19H2,(H,36,40)(H,37,41)(H,34,35,38)/t25-/m1/s1
• InChIKey: FEWNZSFOEODEET-RUZDIDTESA-N
• XLogP: 4.43
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 164539305) is N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is C=CC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(C6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

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

The InChIKey is FEWNZSFOEODEET-RUZDIDTESA-N. The full InChI is InChI=1S/C32H35N7O3/c1-2-29(40)36-25-4-3-13-39(19-25)18-21-9-12-33-28(16-21)32(41)37-24-7-5-22(6-8-24)27-17-26-30(23-10-14-42-15-11-23)34-20-35-31(26)38-27/h2,5-9,12,16-17,20,23,25H,1,3-4,10-11,13-15,18-19H2,(H,36,40)(H,37,41)(H,34,35,38)/t25-/m1/s1.

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

N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 565.68 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).