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

C30H23N7O2 — CID 134574453

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

4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 134574453) has the molecular formula C30H23N7O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 134574453
• Molecular Formula: C30H23N7O2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.19
• IUPAC Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4occc4n3)c2)cc1
• InChI: InChI=1S/C30H23N7O2/c1-3-18(2)33-22-9-7-19(8-10-22)29(38)34-23-5-4-6-24(16-23)35-30-36-25-12-14-39-27(25)26(37-30)21-15-20-11-13-31-28(20)32-17-21/h3-17,33H,1-2H2,(H,31,32)(H,34,38)(H,35,36,37)
• InChIKey: QKFGJTVJMORGAM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 120.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide (CID 134574453) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide.

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

The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4occc4n3)c2)cc1.

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

The InChIKey is QKFGJTVJMORGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7O2/c1-3-18(2)33-22-9-7-19(8-10-22)29(38)34-23-5-4-6-24(16-23)35-30-36-25-12-14-39-27(25)26(37-30)21-15-20-11-13-31-28(20)32-17-21/h3-17,33H,1-2H2,(H,31,32)(H,34,38)(H,35,36,37).

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

4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 513.56 g/mol, XLogP of 6.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 134574453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).