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

C33H38N8O3 — CID 167122217

About N-[4-[4-(4-hydroxy-4-methylpiperidin-1-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-(4-hydroxy-4-methylpiperidin-1-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 167122217) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[4-[4-(4-hydroxy-4-methylpiperidin-1-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-(4-hydroxy-4-methylpiperidin-1-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: 167122217
• Molecular Formula: C33H38N8O3
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.31
• IUPAC Name: N-[4-[4-(4-hydroxy-4-methylpiperidin-1-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(N6CCC(C)(O)CC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C33H38N8O3/c1-3-29(42)37-25-5-4-14-40(20-25)19-22-10-13-34-28(17-22)32(43)38-24-8-6-23(7-9-24)27-18-26-30(39-27)35-21-36-31(26)41-15-11-33(2,44)12-16-41/h3,6-10,13,17-18,21,25,44H,1,4-5,11-12,14-16,19-20H2,2H3,(H,37,42)(H,38,43)(H,35,36,39)/t25-/m1/s1
• InChIKey: TWLSDFLKGBZOQV-RUZDIDTESA-N
• XLogP: 3.89
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(4-hydroxy-4-methylpiperidin-1-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-(4-hydroxy-4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 167122217) is N-[4-[4-(4-hydroxy-4-methylpiperidin-1-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-(4-hydroxy-4-methylpiperidin-1-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-(4-hydroxy-4-methylpiperidin-1-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(N6CCC(C)(O)CC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[4-[4-(4-hydroxy-4-methylpiperidin-1-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 TWLSDFLKGBZOQV-RUZDIDTESA-N. The full InChI is InChI=1S/C33H38N8O3/c1-3-29(42)37-25-5-4-14-40(20-25)19-22-10-13-34-28(17-22)32(43)38-24-8-6-23(7-9-24)27-18-26-30(39-27)35-21-36-31(26)41-15-11-33(2,44)12-16-41/h3,6-10,13,17-18,21,25,44H,1,4-5,11-12,14-16,19-20H2,2H3,(H,37,42)(H,38,43)(H,35,36,39)/t25-/m1/s1.

What are the key properties of N-[4-[4-(4-hydroxy-4-methylpiperidin-1-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-(4-hydroxy-4-methylpiperidin-1-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 594.72 g/mol, XLogP of 3.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-hydroxy-4-methylpiperidin-1-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 167122217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).