[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone

C20H21ClF3N5O — CID 155686698

IUPAC[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone
SMILESCNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O/c1-25-14-7-11(6-13(8-14)20(22,23)24)9-26-17-15-10-29(18(30)12-2-3-12)5-4-16(15)27-19(21)28-17/h6-8,12,25H,2-5,9-10H2,1H3,(H,26,27,28)
InChIKeyZYGCDYGTSXUQJE-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.10
Rot. Bonds5

About [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone

[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone (PubChem CID 155686698) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone
PubChem CID155686698
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone
SMILESCNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O/c1-25-14-7-11(6-13(8-14)20(22,23)24)9-26-17-15-10-29(18(30)12-2-3-12)5-4-16(15)27-19(21)28-17/h6-8,12,25H,2-5,9-10H2,1H3,(H,26,27,28)
InChIKeyZYGCDYGTSXUQJE-UHFFFAOYSA-N
XLogP4.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone with MolForge

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Related Compounds

N-{2-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethyl}acetamide
CID 23628222
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-2,2-difluoroacetamide
CID 155528077
N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-2-methylpropanamide
CID 155554003
N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]cyclopropanecarboxamide
CID 155562444
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 3224241
1-(6-Methyl-2-phenyl-pyrimidin-4-yl)-piperidine-4-carboxylic acid amide
CID 1448091
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3,5-bis(trifluoromethyl)benzamide
CID 45485061
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 148299602

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone?
The IUPAC name of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone (CID 155686698) is [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone.
What is the SMILES notation for [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone?
The canonical SMILES for [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone is CNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CC2)CC3)cc(C(F)(F)F)c1.
What is the InChIKey of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone?
The InChIKey is ZYGCDYGTSXUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c1-25-14-7-11(6-13(8-14)20(22,23)24)9-26-17-15-10-29(18(30)12-2-3-12)5-4-16(15)27-19(21)28-17/h6-8,12,25H,2-5,9-10H2,1H3,(H,26,27,28).
What are the key properties of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone?
[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone has a molecular weight of 439.87 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone is sourced from PubChem (CID 155686698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).