6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide

C33H45ClN10O3 — CID 169052524

IUPAC6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide
SMILESCc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(NC(=O)c2nc(N)c(OC3CCCC3)nc2Cl)cc1-n1cc(C(=O)NC2CCCCC2)nn1
InChIInChI=1S/C33H45ClN10O3/c1-19-14-27(43-16-20(2)42(4)21(3)17-43)24(15-26(19)44-18-25(40-41-44)31(45)36-22-10-6-5-7-11-22)37-32(46)28-29(34)39-33(30(35)38-28)47-23-12-8-9-13-23/h14-15,18,20-23H,5-13,16-17H2,1-4H3,(H2,35,38)(H,36,45)(H,37,46)/t20-,21+
InChIKeyUKPJFOWOEPCPBM-OYRHEFFESA-N
MW665.24 g/mol
LogP4.77
Rot. Bonds8

About 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide

6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide (PubChem CID 169052524) has the molecular formula C33H45ClN10O3 and a molecular weight of 665.24 g/mol. Its IUPAC name is 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide.

Molecular Properties

Compound Name6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide
PubChem CID169052524
Molecular FormulaC33H45ClN10O3
Molecular Weight665.24 g/mol
Exact Mass664.34
IUPAC Name6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide
SMILESCc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(NC(=O)c2nc(N)c(OC3CCCC3)nc2Cl)cc1-n1cc(C(=O)NC2CCCCC2)nn1
InChIInChI=1S/C33H45ClN10O3/c1-19-14-27(43-16-20(2)42(4)21(3)17-43)24(15-26(19)44-18-25(40-41-44)31(45)36-22-10-6-5-7-11-22)37-32(46)28-29(34)39-33(30(35)38-28)47-23-12-8-9-13-23/h14-15,18,20-23H,5-13,16-17H2,1-4H3,(H2,35,38)(H,36,45)(H,37,46)/t20-,21+
InChIKeyUKPJFOWOEPCPBM-OYRHEFFESA-N
XLogP4.77
TPSA156.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.24
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
CID 169052523
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665
6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide
CID 169052389
methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate
CID 169052087
5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide
CID 169052472
1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052086
1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052208
1-(5-chloro-2-methylphenyl)-N-cyclopentyl-5-methyltriazole-4-carboxamide
CID 44782567
5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide
CID 169052371
N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112846042
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-1-methyltriazole-4-carboxamide
CID 90634332
6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679407

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide?
The IUPAC name of 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide (CID 169052524) is 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide.
What is the SMILES notation for 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide?
The canonical SMILES for 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide is Cc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(NC(=O)c2nc(N)c(OC3CCCC3)nc2Cl)cc1-n1cc(C(=O)NC2CCCCC2)nn1.
What is the InChIKey of 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide?
The InChIKey is UKPJFOWOEPCPBM-OYRHEFFESA-N. The full InChI is InChI=1S/C33H45ClN10O3/c1-19-14-27(43-16-20(2)42(4)21(3)17-43)24(15-26(19)44-18-25(40-41-44)31(45)36-22-10-6-5-7-11-22)37-32(46)28-29(34)39-33(30(35)38-28)47-23-12-8-9-13-23/h14-15,18,20-23H,5-13,16-17H2,1-4H3,(H2,35,38)(H,36,45)(H,37,46)/t20-,21+.
What are the key properties of 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide?
6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide has a molecular weight of 665.24 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-N-[5-[4-(cyclohexylcarbamoyl)triazol-1-yl]-4-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-cyclopentyloxypyrazine-2-carboxamide is sourced from PubChem (CID 169052524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).