N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C33H39F3N8O3 — CID 178145698

About N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 178145698) has the molecular formula C33H39F3N8O3 and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178145698
• Molecular Formula: C33H39F3N8O3
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.31
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(c2ccc(C(F)(F)F)cc2)C(=O)N(C(C)C)C3)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C33H39F3N8O3/c1-7-29(45)38-25-16-26(28(47-6)17-27(25)42-14-12-23(13-15-42)41(4)5)39-31-37-18-21-19-43(20(2)3)32(46)44(30(21)40-31)24-10-8-22(9-11-24)33(34,35)36/h7-11,16-18,20,23H,1,12-15,19H2,2-6H3,(H,38,45)(H,37,39,40)
• InChIKey: FHNTXKLOVCEQTR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	6.38
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-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 178145698) is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(c2ccc(C(F)(F)F)cc2)C(=O)N(C(C)C)C3)c(OC)cc1N1CCC(N(C)C)CC1.

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

The InChIKey is FHNTXKLOVCEQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O3/c1-7-29(45)38-25-16-26(28(47-6)17-27(25)42-14-12-23(13-15-42)41(4)5)39-31-37-18-21-19-43(20(2)3)32(46)44(30(21)40-31)24-10-8-22(9-11-24)33(34,35)36/h7-11,16-18,20,23H,1,12-15,19H2,2-6H3,(H,38,45)(H,37,39,40).

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

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 652.72 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 178145698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).