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

C28H22ClN7O — CID 159317686

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]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]amino]phenyl]benzamide (PubChem CID 159317686) has the molecular formula C28H22ClN7O and a molecular weight of 507.99 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]amino]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]amino]phenyl]benzamide
• PubChem CID: 159317686
• Molecular Formula: C28H22ClN7O
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.16
• 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]amino]phenyl]benzamide
• SMILES: C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1
• InChI: InChI=1S/C28H22ClN7O/c1-3-17(2)33-21-9-7-18(8-10-21)27(37)34-22-5-4-6-23(14-22)35-28-32-16-24(29)25(36-28)20-13-19-11-12-30-26(19)31-15-20/h3-16,33H,1-2H2,(H,30,31)(H,34,37)(H,32,35,36)
• InChIKey: NUUWAGYGVNPMIC-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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]amino]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]amino]phenyl]benzamide (CID 159317686) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]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]amino]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]amino]phenyl]benzamide is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(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]amino]phenyl]benzamide?

The InChIKey is NUUWAGYGVNPMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O/c1-3-17(2)33-21-9-7-18(8-10-21)27(37)34-22-5-4-6-23(14-22)35-28-32-16-24(29)25(36-28)20-13-19-11-12-30-26(19)31-15-20/h3-16,33H,1-2H2,(H,30,31)(H,34,37)(H,32,35,36).

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]amino]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]amino]phenyl]benzamide has a molecular weight of 507.99 g/mol, XLogP of 6.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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]amino]phenyl]benzamide is sourced from PubChem (CID 159317686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).