N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

C34H37N7O3 — CID 164539151

About N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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 164539151) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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: 164539151
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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([C@@]67CCOC[C@@H]6CC7)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C34H37N7O3/c1-2-30(42)38-26-4-3-14-41(19-26)18-22-10-13-35-29(16-22)33(43)39-25-7-5-23(6-8-25)28-17-27-31(36-21-37-32(27)40-28)34-11-9-24(34)20-44-15-12-34/h2,5-8,10,13,16-17,21,24,26H,1,3-4,9,11-12,14-15,18-20H2,(H,38,42)(H,39,43)(H,36,37,40)/t24-,26+,34-/m0/s1
• InChIKey: GCPBRVPZJCUKCP-GXZCNOBISA-N
• XLogP: 4.61
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	4.61
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-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 164539151) is N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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([C@@]67CCOC[C@@H]6CC7)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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 GCPBRVPZJCUKCP-GXZCNOBISA-N. The full InChI is InChI=1S/C34H37N7O3/c1-2-30(42)38-26-4-3-14-41(19-26)18-22-10-13-35-29(16-22)33(43)39-25-7-5-23(6-8-25)28-17-27-31(36-21-37-32(27)40-28)34-11-9-24(34)20-44-15-12-34/h2,5-8,10,13,16-17,21,24,26H,1,3-4,9,11-12,14-15,18-20H2,(H,38,42)(H,39,43)(H,36,37,40)/t24-,26+,34-/m0/s1.

What are the key properties of N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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 591.72 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-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 164539151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).