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

C34H29F4N7O3 — CID 161479958

IUPAC1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one
SMILESNc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(CC4=NCC(=O)c5ccccc54)ccc2F)C3)cc1C(F)(F)F
InChIInChI=1S/C34H29F4N7O3/c35-26-6-5-19(14-27-21-3-1-2-4-22(21)29(46)17-40-27)13-24(26)33(47)45-8-7-23-28(18-45)42-31(43-32(23)44-9-11-48-12-10-44)20-15-25(34(36,37)38)30(39)41-16-20/h1-6,13,15-16H,7-12,14,17-18H2,(H2,39,41)
InChIKeyWEFNVLAGSUVJAV-UHFFFAOYSA-N
MW659.64 g/mol
LogP4.54
Rot. Bonds5

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

1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one (PubChem CID 161479958) has the molecular formula C34H29F4N7O3 and a molecular weight of 659.64 g/mol. Its IUPAC name is 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one
PubChem CID161479958
Molecular FormulaC34H29F4N7O3
Molecular Weight659.64 g/mol
Exact Mass659.23
IUPAC Name1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one
SMILESNc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(CC4=NCC(=O)c5ccccc54)ccc2F)C3)cc1C(F)(F)F
InChIInChI=1S/C34H29F4N7O3/c35-26-6-5-19(14-27-21-3-1-2-4-22(21)29(46)17-40-27)13-24(26)33(47)45-8-7-23-28(18-45)42-31(43-32(23)44-9-11-48-12-10-44)20-15-25(34(36,37)38)30(39)41-16-20/h1-6,13,15-16H,7-12,14,17-18H2,(H2,39,41)
InChIKeyWEFNVLAGSUVJAV-UHFFFAOYSA-N
XLogP4.54
TPSA126.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one?
The IUPAC name of 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one (CID 161479958) is 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one is Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(CC4=NCC(=O)c5ccccc54)ccc2F)C3)cc1C(F)(F)F.
What is the InChIKey of 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one?
The InChIKey is WEFNVLAGSUVJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4N7O3/c35-26-6-5-19(14-27-21-3-1-2-4-22(21)29(46)17-40-27)13-24(26)33(47)45-8-7-23-28(18-45)42-31(43-32(23)44-9-11-48-12-10-44)20-15-25(34(36,37)38)30(39)41-16-20/h1-6,13,15-16H,7-12,14,17-18H2,(H2,39,41).
What are the key properties of 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one?
1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one has a molecular weight of 659.64 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 161479958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).