N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide

C31H34N8O3 — CID 167122324

About N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide (PubChem CID 167122324) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide
• PubChem CID: 167122324
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CCC[C@H](Nc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C31H34N8O3/c1-2-28(40)36-23-5-3-4-22(16-23)35-24-10-11-32-27(17-24)31(41)37-21-8-6-20(7-9-21)26-18-25-29(38-26)33-19-34-30(25)39-12-14-42-15-13-39/h2,6-11,17-19,22-23H,1,3-5,12-16H2,(H,32,35)(H,36,40)(H,37,41)(H,33,34,38)/t22-,23+/m0/s1
• InChIKey: YVGNSPPBFKSXCS-XZOQPEGZSA-N
• XLogP: 4.13
• TPSA: 137.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.13
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-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide (CID 167122324) is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide is C=CC(=O)N[C@@H]1CCC[C@H](Nc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

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

The InChIKey is YVGNSPPBFKSXCS-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-2-28(40)36-23-5-3-4-22(16-23)35-24-10-11-32-27(17-24)31(41)37-21-8-6-20(7-9-21)26-18-25-29(38-26)33-19-34-30(25)39-12-14-42-15-13-39/h2,6-11,17-19,22-23H,1,3-5,12-16H2,(H,32,35)(H,36,40)(H,37,41)(H,33,34,38)/t22-,23+/m0/s1.

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

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide has a molecular weight of 566.67 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 167122324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).