N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide

C29H24ClF3N6O2 — CID 71183715

IUPACN-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(N(C(N)=O)c2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cc1
InChIInChI=1S/C29H24ClF3N6O2/c1-17-5-8-22(9-6-17)39(27(34)41)28-35-15-19-16-38(12-11-24(19)37-28)25-14-21(7-10-23(25)30)36-26(40)18-3-2-4-20(13-18)29(31,32)33/h2-10,13-15H,11-12,16H2,1H3,(H2,34,41)(H,36,40)
InChIKeyVDBPYRKTSMPUKM-UHFFFAOYSA-N
MW581.00 g/mol
LogP6.49
Rot. Bonds5

About N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71183715) has the molecular formula C29H24ClF3N6O2 and a molecular weight of 581.00 g/mol. Its IUPAC name is N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide
PubChem CID71183715
Molecular FormulaC29H24ClF3N6O2
Molecular Weight581.00 g/mol
Exact Mass580.16
IUPAC NameN-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(N(C(N)=O)c2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cc1
InChIInChI=1S/C29H24ClF3N6O2/c1-17-5-8-22(9-6-17)39(27(34)41)28-35-15-19-16-38(12-11-24(19)37-28)25-14-21(7-10-23(25)30)36-26(40)18-3-2-4-20(13-18)29(31,32)33/h2-10,13-15H,11-12,16H2,1H3,(H2,34,41)(H,36,40)
InChIKeyVDBPYRKTSMPUKM-UHFFFAOYSA-N
XLogP6.49
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide (CID 71183715) is N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(N(C(N)=O)c2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cc1.
What is the InChIKey of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VDBPYRKTSMPUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N6O2/c1-17-5-8-22(9-6-17)39(27(34)41)28-35-15-19-16-38(12-11-24(19)37-28)25-14-21(7-10-23(25)30)36-26(40)18-3-2-4-20(13-18)29(31,32)33/h2-10,13-15H,11-12,16H2,1H3,(H2,34,41)(H,36,40).
What are the key properties of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 581.00 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71183715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).