4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

C29H23ClN6O — CID 158133876

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (PubChem CID 158133876) has the molecular formula C29H23ClN6O and a molecular weight of 507.00 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
• PubChem CID: 158133876
• Molecular Formula: C29H23ClN6O
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.16
• IUPAC Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
• SMILES: C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1
• InChI: InChI=1S/C29H23ClN6O/c1-3-18(2)34-23-9-7-20(8-10-23)29(37)35-24-6-4-5-19(13-24)14-26-32-17-25(30)27(36-26)22-15-21-11-12-31-28(21)33-16-22/h3-13,15-17,34H,1-2,14H2,(H,31,33)(H,35,37)
• InChIKey: UBYPBPAKVVSUCB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (CID 158133876) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.

What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.

What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

The InChIKey is UBYPBPAKVVSUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O/c1-3-18(2)34-23-9-7-20(8-10-23)29(37)35-24-6-4-5-19(13-24)14-26-32-17-25(30)27(36-26)22-15-21-11-12-31-28(21)33-16-22/h3-13,15-17,34H,1-2,14H2,(H,31,33)(H,35,37).

What are the key properties of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide has a molecular weight of 507.00 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 158133876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).