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

C31H34N8O3 — CID 164539255

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

N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide (PubChem CID 164539255) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide
• PubChem CID: 164539255
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCCN(C(=O)c2ccnc(CNc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C31H34N8O3/c1-2-28(40)36-24-4-3-11-39(19-24)31(41)22-9-10-32-25(16-22)18-33-23-7-5-21(6-8-23)27-17-26-29(37-27)34-20-35-30(26)38-12-14-42-15-13-38/h2,5-10,16-17,20,24,33H,1,3-4,11-15,18-19H2,(H,36,40)(H,34,35,37)/t24-/m1/s1
• InChIKey: ZZEATWUPGBOAEA-XMMPIXPASA-N
• XLogP: 3.38
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• 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	3.38
H-Bond Donors ≤ 5	3
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-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide (CID 164539255) is N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCN(C(=O)c2ccnc(CNc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

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

The InChIKey is ZZEATWUPGBOAEA-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34N8O3/c1-2-28(40)36-24-4-3-11-39(19-24)31(41)22-9-10-32-25(16-22)18-33-23-7-5-21(6-8-23)27-17-26-29(37-27)34-20-35-30(26)38-12-14-42-15-13-38/h2,5-10,16-17,20,24,33H,1,3-4,11-15,18-19H2,(H,36,40)(H,34,35,37)/t24-/m1/s1.

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

N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 566.67 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 164539255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).