N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

C28H29F2N7O2 — CID 71657641

About N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 71657641) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 71657641
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1
• InChI: InChI=1S/C28H29F2N7O2/c1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37/h4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35)
• InChIKey: JHDZIDQSRYLDIN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 71657641) is N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is JHDZIDQSRYLDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37/h4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35).

What are the key properties of N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 533.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 71657641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).