N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C27H30F2N8O2 — CID 126667231

About N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126667231) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126667231
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H30F2N8O2/c1-6-24(38)32-19-14-20(23(39-26(28)29)15-22(19)36(4)13-12-35(2)3)34-27-31-11-9-18(33-27)17-16-37(5)21-8-7-10-30-25(17)21/h6-11,14-16,26H,1,12-13H2,2-5H3,(H,32,38)(H,31,33,34)
• InChIKey: TXFQHMAZNOKWQL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126667231) is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is TXFQHMAZNOKWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-6-24(38)32-19-14-20(23(39-26(28)29)15-22(19)36(4)13-12-35(2)3)34-27-31-11-9-18(33-27)17-16-37(5)21-8-7-10-30-25(17)21/h6-11,14-16,26H,1,12-13H2,2-5H3,(H,32,38)(H,31,33,34).

What are the key properties of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 536.59 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126667231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).