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

C29H36F2N10O2 — CID 146568162

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

N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 146568162) has the molecular formula C29H36F2N10O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146568162
• Molecular Formula: C29H36F2N10O2
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.30
• IUPAC Name: N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)CC)c4ncccc43)n2)c(OCC(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H36F2N10O2/c1-7-26(42)34-19-16-20(23(43-18-24(30)31)17-22(19)40(6)15-14-38(3)4)35-29-33-13-11-25(36-29)41-21-10-9-12-32-27(21)28(37-41)39(5)8-2/h7,9-13,16-17,24H,1,8,14-15,18H2,2-6H3,(H,34,42)(H,33,35,36)
• InChIKey: XPVIFLMUQUDJND-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 146568162) is N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)CC)c4ncccc43)n2)c(OCC(F)F)cc1N(C)CCN(C)C.

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

The InChIKey is XPVIFLMUQUDJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N10O2/c1-7-26(42)34-19-16-20(23(43-18-24(30)31)17-22(19)40(6)15-14-38(3)4)35-29-33-13-11-25(36-29)41-21-10-9-12-32-27(21)28(37-41)39(5)8-2/h7,9-13,16-17,24H,1,8,14-15,18H2,2-6H3,(H,34,42)(H,33,35,36).

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

N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 594.67 g/mol, XLogP of 4.18, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-[ethyl(methyl)amino]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146568162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).