1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one

C33H38Cl2N8O — CID 58306018

IUPAC1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(CC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4nc(C5CCN(C6CC6)CC5)nn34)C2)nc1N
InChIInChI=1S/C33H38Cl2N8O/c1-2-29(44)26-10-6-23(37-31(26)36)16-20-4-3-13-42(19-20)33-38-28(25-9-5-22(34)17-27(25)35)18-30-39-32(40-43(30)33)21-11-14-41(15-12-21)24-7-8-24/h5-6,9-10,17-18,20-21,24H,2-4,7-8,11-16,19H2,1H3,(H2,36,37)
InChIKeySLKGNMXDQGJIFX-UHFFFAOYSA-N
MW633.63 g/mol
LogP6.47
Rot. Bonds8

About 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one

1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one (PubChem CID 58306018) has the molecular formula C33H38Cl2N8O and a molecular weight of 633.63 g/mol. Its IUPAC name is 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one
PubChem CID58306018
Molecular FormulaC33H38Cl2N8O
Molecular Weight633.63 g/mol
Exact Mass632.25
IUPAC Name1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(CC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4nc(C5CCN(C6CC6)CC5)nn34)C2)nc1N
InChIInChI=1S/C33H38Cl2N8O/c1-2-29(44)26-10-6-23(37-31(26)36)16-20-4-3-13-42(19-20)33-38-28(25-9-5-22(34)17-27(25)35)18-30-39-32(40-43(30)33)21-11-14-41(15-12-21)24-7-8-24/h5-6,9-10,17-18,20-21,24H,2-4,7-8,11-16,19H2,1H3,(H2,36,37)
InChIKeySLKGNMXDQGJIFX-UHFFFAOYSA-N
XLogP6.47
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one with MolForge

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Related Compounds

methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyridine-3-carboxylate;hydrochloride
CID 123607019
6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine
CID 163499034
ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 58170063
4-amino-2-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-1,3-thiazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 162325272
4-[1-[7-(2,4-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-3-yl]-3-nitropyridine-2,6-diamine
CID 68714912
6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 162333115
ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate
CID 143892833
2-cyclopropyl-6-(2,4-dichlorophenyl)-N-methylpyrimidin-4-amine
CID 80952632
4-(5-chloro-2-methylphenyl)-6-(cyclobutylmethyl)pyrimidin-2-amine
CID 158483873
5-chloro-2-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 55078907
2-(3-aminopiperidin-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 62037871
2,4-dichloro-N-(1-cyclohexylpyrrolidin-3-yl)benzamide
CID 12898848

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one (CID 58306018) is 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one is CCC(=O)c1ccc(CC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4nc(C5CCN(C6CC6)CC5)nn34)C2)nc1N.
What is the InChIKey of 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one?
The InChIKey is SLKGNMXDQGJIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N8O/c1-2-29(44)26-10-6-23(37-31(26)36)16-20-4-3-13-42(19-20)33-38-28(25-9-5-22(34)17-27(25)35)18-30-39-32(40-43(30)33)21-11-14-41(15-12-21)24-7-8-24/h5-6,9-10,17-18,20-21,24H,2-4,7-8,11-16,19H2,1H3,(H2,36,37).
What are the key properties of 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one?
1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one has a molecular weight of 633.63 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[[1-[2-(1-cyclopropylpiperidin-4-yl)-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]methyl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 58306018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).