N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide

C31H33F7N8O3 — CID 178145808

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide (PubChem CID 178145808) has the molecular formula C31H33F7N8O3 and a molecular weight of 698.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 178145808
• Molecular Formula: C31H33F7N8O3
• Molecular Weight: 698.64 g/mol
• Exact Mass: 698.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc(Nc2ncc3c(n2)N(c2ccc(C(F)(F)F)cc2)C(=O)N(C(C)C(F)(F)F)C3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H33F7N8O3/c1-17(32)27(47)40-22-13-23(25(49-6)14-24(22)44(5)12-11-43(3)4)41-28-39-15-19-16-45(18(2)30(33,34)35)29(48)46(26(19)42-28)21-9-7-20(8-10-21)31(36,37)38/h7-10,13-15,18H,1,11-12,16H2,2-6H3,(H,40,47)(H,39,41,42)
• InChIKey: WSKMWFZHNPMTLM-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide (CID 178145808) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(Nc2ncc3c(n2)N(c2ccc(C(F)(F)F)cc2)C(=O)N(C(C)C(F)(F)F)C3)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide?

The InChIKey is WSKMWFZHNPMTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F7N8O3/c1-17(32)27(47)40-22-13-23(25(49-6)14-24(22)44(5)12-11-43(3)4)41-28-39-15-19-16-45(18(2)30(33,34)35)29(48)46(26(19)42-28)21-9-7-20(8-10-21)31(36,37)38/h7-10,13-15,18H,1,11-12,16H2,2-6H3,(H,40,47)(H,39,41,42).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 698.64 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 178145808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).