4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C33H28F4N8O3 — CID 146014481

IUPAC4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIInChI=1S/C33H28F4N8O3/c34-25-6-5-18(14-26-19-3-1-2-4-20(19)31(46)43-42-26)13-22(25)32(47)45-8-7-21-27(17-45)40-29(41-30(21)44-9-11-48-12-10-44)23-16-39-28(38)15-24(23)33(35,36)37/h1-6,13,15-16H,7-12,14,17H2,(H2,38,39)(H,43,46)
InChIKeyLIQDGVXNWJAUNO-UHFFFAOYSA-N
MW660.63 g/mol
LogP4.14
Rot. Bonds5

About 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 146014481) has the molecular formula C33H28F4N8O3 and a molecular weight of 660.63 g/mol. Its IUPAC name is 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID146014481
Molecular FormulaC33H28F4N8O3
Molecular Weight660.63 g/mol
Exact Mass660.22
IUPAC Name4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIInChI=1S/C33H28F4N8O3/c34-25-6-5-18(14-26-19-3-1-2-4-20(19)31(46)43-42-26)13-22(25)32(47)45-8-7-21-27(17-45)40-29(41-30(21)44-9-11-48-12-10-44)23-16-39-28(38)15-24(23)33(35,36)37/h1-6,13,15-16H,7-12,14,17H2,(H2,38,39)(H,43,46)
InChIKeyLIQDGVXNWJAUNO-UHFFFAOYSA-N
XLogP4.14
TPSA143.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 146014481) is 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1.
What is the InChIKey of 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LIQDGVXNWJAUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N8O3/c34-25-6-5-18(14-26-19-3-1-2-4-20(19)31(46)43-42-26)13-22(25)32(47)45-8-7-21-27(17-45)40-29(41-30(21)44-9-11-48-12-10-44)23-16-39-28(38)15-24(23)33(35,36)37/h1-6,13,15-16H,7-12,14,17H2,(H2,38,39)(H,43,46).
What are the key properties of 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 660.63 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 146014481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).