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

C28H33BrF2N8O2 — CID 167100533

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

N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (PubChem CID 167100533) has the molecular formula C28H33BrF2N8O2 and a molecular weight of 631.53 g/mol. Its IUPAC name is N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
• PubChem CID: 167100533
• Molecular Formula: C28H33BrF2N8O2
• Molecular Weight: 631.53 g/mol
• Exact Mass: 630.19
• IUPAC Name: N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CC(C)(C)c4nc(Br)ccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H33BrF2N8O2/c1-7-24(40)33-17-14-18(21(41-26(30)31)15-20(17)38(6)13-12-37(4)5)34-27-32-11-10-23(36-27)39-16-28(2,3)25-19(39)8-9-22(29)35-25/h7-11,14-15,26H,1,12-13,16H2,2-6H3,(H,33,40)(H,32,34,36)
• InChIKey: UDFPVHHVYSVFPL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (CID 167100533) is N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CC(C)(C)c4nc(Br)ccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C.

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

The InChIKey is UDFPVHHVYSVFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF2N8O2/c1-7-24(40)33-17-14-18(21(41-26(30)31)15-20(17)38(6)13-12-37(4)5)34-27-32-11-10-23(36-27)39-16-28(2,3)25-19(39)8-9-22(29)35-25/h7-11,14-15,26H,1,12-13,16H2,2-6H3,(H,33,40)(H,32,34,36).

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

N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide has a molecular weight of 631.53 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 167100533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).