(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H33ClF3N7O2 — CID 166986036

IUPAC(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc(C2CCC(n3c(NC(C)C)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)C4)CC2)n[nH]1
InChIInChI=1S/C28H33ClF3N7O2/c1-14(2)33-27-35-23-13-38(25(40)18-7-10-22(29)21(12-18)28(30,31)32)15(3)11-20(23)26(41)39(27)19-8-5-17(6-9-19)24-34-16(4)36-37-24/h7,10,12,14-15,17,19H,5-6,8-9,11,13H2,1-4H3,(H,33,35)(H,34,36,37)/t15-,17?,19?/m1/s1
InChIKeyKPRSBBXNIMJZQZ-LSJNQWAISA-N
MW592.07 g/mol
LogP5.65
Rot. Bonds5

About (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166986036) has the molecular formula C28H33ClF3N7O2 and a molecular weight of 592.07 g/mol. Its IUPAC name is (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID166986036
Molecular FormulaC28H33ClF3N7O2
Molecular Weight592.07 g/mol
Exact Mass591.23
IUPAC Name(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc(C2CCC(n3c(NC(C)C)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)C4)CC2)n[nH]1
InChIInChI=1S/C28H33ClF3N7O2/c1-14(2)33-27-35-23-13-38(25(40)18-7-10-22(29)21(12-18)28(30,31)32)15(3)11-20(23)26(41)39(27)19-8-5-17(6-9-19)24-34-16(4)36-37-24/h7,10,12,14-15,17,19H,5-6,8-9,11,13H2,1-4H3,(H,33,35)(H,34,36,37)/t15-,17?,19?/m1/s1
InChIKeyKPRSBBXNIMJZQZ-LSJNQWAISA-N
XLogP5.65
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-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 (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 166986036) is (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc(C2CCC(n3c(NC(C)C)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)C4)CC2)n[nH]1.
What is the InChIKey of (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KPRSBBXNIMJZQZ-LSJNQWAISA-N. The full InChI is InChI=1S/C28H33ClF3N7O2/c1-14(2)33-27-35-23-13-38(25(40)18-7-10-22(29)21(12-18)28(30,31)32)15(3)11-20(23)26(41)39(27)19-8-5-17(6-9-19)24-34-16(4)36-37-24/h7,10,12,14-15,17,19H,5-6,8-9,11,13H2,1-4H3,(H,33,35)(H,34,36,37)/t15-,17?,19?/m1/s1.
What are the key properties of (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 592.07 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166986036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).