7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C30H30BrF3N8O2 — CID 170401600

IUPAC7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2-c2ncc(N4CC[C@@H](C)C4)cn2)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C30H30BrF3N8O2/c1-16-7-8-39(14-16)21-12-35-28(36-13-21)41-27(44)22-10-18(3)40(15-25(22)37-29(41)42-19(4)9-17(2)38-42)26(43)20-5-6-24(31)23(11-20)30(32,33)34/h5-6,9,11-13,16,18H,7-8,10,14-15H2,1-4H3/t16-,18?/m1/s1
InChIKeyYBBACPRJQADXPX-PYUWXLGESA-N
MW671.52 g/mol
LogP5.04
Rot. Bonds4

About 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170401600) has the molecular formula C30H30BrF3N8O2 and a molecular weight of 671.52 g/mol. Its IUPAC name is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID170401600
Molecular FormulaC30H30BrF3N8O2
Molecular Weight671.52 g/mol
Exact Mass670.16
IUPAC Name7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2-c2ncc(N4CC[C@@H](C)C4)cn2)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C30H30BrF3N8O2/c1-16-7-8-39(14-16)21-12-35-28(36-13-21)41-27(44)22-10-18(3)40(15-25(22)37-29(41)42-19(4)9-17(2)38-42)26(43)20-5-6-24(31)23(11-20)30(32,33)34/h5-6,9,11-13,16,18H,7-8,10,14-15H2,1-4H3/t16-,18?/m1/s1
InChIKeyYBBACPRJQADXPX-PYUWXLGESA-N
XLogP5.04
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170401600) is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1cc(C)n(-c2nc3c(c(=O)n2-c2ncc(N4CC[C@@H](C)C4)cn2)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1.
What is the InChIKey of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YBBACPRJQADXPX-PYUWXLGESA-N. The full InChI is InChI=1S/C30H30BrF3N8O2/c1-16-7-8-39(14-16)21-12-35-28(36-13-21)41-27(44)22-10-18(3)40(15-25(22)37-29(41)42-19(4)9-17(2)38-42)26(43)20-5-6-24(31)23(11-20)30(32,33)34/h5-6,9,11-13,16,18H,7-8,10,14-15H2,1-4H3/t16-,18?/m1/s1.
What are the key properties of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 671.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170401600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).