N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide

C32H35N9O2 — CID 172556632

About N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide

N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide (PubChem CID 172556632) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide
• PubChem CID: 172556632
• Molecular Formula: C32H35N9O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCCN(Cc2cn3cccc(Nc4ccc(-c5cc6c(N7CCOCC7)ncnc6[nH]5)cc4)c3n2)C1
• InChI: InChI=1S/C32H35N9O2/c1-2-29(42)36-24-5-3-11-39(18-24)19-25-20-41-12-4-6-27(32(41)37-25)35-23-9-7-22(8-10-23)28-17-26-30(38-28)33-21-34-31(26)40-13-15-43-16-14-40/h2,4,6-10,12,17,20-21,24,35H,1,3,5,11,13-16,18-19H2,(H,36,42)(H,33,34,38)/t24-/m1/s1
• InChIKey: QWJPJXANMKNYKE-XMMPIXPASA-N
• XLogP: 4.12
• TPSA: 115.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide (CID 172556632) is N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCN(Cc2cn3cccc(Nc4ccc(-c5cc6c(N7CCOCC7)ncnc6[nH]5)cc4)c3n2)C1.

What is the InChIKey of N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide?

The InChIKey is QWJPJXANMKNYKE-XMMPIXPASA-N. The full InChI is InChI=1S/C32H35N9O2/c1-2-29(42)36-24-5-3-11-39(18-24)19-25-20-41-12-4-6-27(32(41)37-25)35-23-9-7-22(8-10-23)28-17-26-30(38-28)33-21-34-31(26)40-13-15-43-16-14-40/h2,4,6-10,12,17,20-21,24,35H,1,3,5,11,13-16,18-19H2,(H,36,42)(H,33,34,38)/t24-/m1/s1.

What are the key properties of N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide?

N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 577.69 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[8-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]imidazo[1,2-a]pyridin-2-yl]methyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 172556632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).