4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide

C30H39F4N7O3 — CID 159850536

About 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide

4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide (PubChem CID 159850536) has the molecular formula C30H39F4N7O3 and a molecular weight of 621.68 g/mol. Its IUPAC name is 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide.

Molecular Properties

• Compound Name: 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide
• PubChem CID: 159850536
• Molecular Formula: C30H39F4N7O3
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.31
• IUPAC Name: 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide
• SMILES: C=CC(=O)N(CC)CC.CCN(CC)C1CCN(c2nc(N)c3cc(C(F)(F)F)n(-c4c(O)cccc4F)c(=O)c3n2)CC1
• InChI: InChI=1S/C23H26F4N6O2.C7H13NO/c1-3-31(4-2)13-8-10-32(11-9-13)22-29-18-14(20(28)30-22)12-17(23(25,26)27)33(21(18)35)19-15(24)6-5-7-16(19)34;1-4-7(9)8(5-2)6-3/h5-7,12-13,34H,3-4,8-11H2,1-2H3,(H2,28,29,30);4H,1,5-6H2,2-3H3
• InChIKey: NPWISMZXUQGNLC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	4.58
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 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide?

The IUPAC name of 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide (CID 159850536) is 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide.

What is the SMILES notation for 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide?

The canonical SMILES for 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide is C=CC(=O)N(CC)CC.CCN(CC)C1CCN(c2nc(N)c3cc(C(F)(F)F)n(-c4c(O)cccc4F)c(=O)c3n2)CC1.

What is the InChIKey of 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide?

The InChIKey is NPWISMZXUQGNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N6O2.C7H13NO/c1-3-31(4-2)13-8-10-32(11-9-13)22-29-18-14(20(28)30-22)12-17(23(25,26)27)33(21(18)35)19-15(24)6-5-7-16(19)34;1-4-7(9)8(5-2)6-3/h5-7,12-13,34H,3-4,8-11H2,1-2H3,(H2,28,29,30);4H,1,5-6H2,2-3H3.

What are the key properties of 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide?

4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide has a molecular weight of 621.68 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[4-(diethylamino)piperidin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one;N,N-diethylprop-2-enamide is sourced from PubChem (CID 159850536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).