N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide

C32H34N8O3 — CID 175973337

About N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide (PubChem CID 175973337) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide
• PubChem CID: 175973337
• Molecular Formula: C32H34N8O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide
• SMILES: C=CC(=O)NC12CCC(Nc3ccnc(C(=O)Nc4ccc(-c5cc6c(N7CCOCC7)ncnc6[nH]5)cc4)c3)(CC1)C2
• InChI: InChI=1S/C32H34N8O3/c1-2-27(41)39-32-10-8-31(19-32,9-11-32)38-23-7-12-33-26(17-23)30(42)36-22-5-3-21(4-6-22)25-18-24-28(37-25)34-20-35-29(24)40-13-15-43-16-14-40/h2-7,12,17-18,20H,1,8-11,13-16,19H2,(H,33,38)(H,36,42)(H,39,41)(H,34,35,37)
• InChIKey: QRZINMBOHRIOFZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 137.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.28
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-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide (CID 175973337) is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]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-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide is C=CC(=O)NC12CCC(Nc3ccnc(C(=O)Nc4ccc(-c5cc6c(N7CCOCC7)ncnc6[nH]5)cc4)c3)(CC1)C2.

What is the InChIKey of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide?

The InChIKey is QRZINMBOHRIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-2-27(41)39-32-10-8-31(19-32,9-11-32)38-23-7-12-33-26(17-23)30(42)36-22-5-3-21(4-6-22)25-18-24-28(37-25)34-20-35-29(24)40-13-15-43-16-14-40/h2-7,12,17-18,20H,1,8-11,13-16,19H2,(H,33,38)(H,36,42)(H,39,41)(H,34,35,37).

What are the key properties of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide?

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 4.28, 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-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.1]heptanyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 175973337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).