[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C31H44N10O3 — CID 58613344

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)O[C@H]5C[C@H](C)CC[C@H]5C(C)C)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C31H44N10O3/c1-18(2)25-12-7-19(3)13-26(25)44-31(43)36-24-10-8-23(9-11-24)35-30-37-29(32)41(38-30)28-14-27(33-17-34-28)39-15-20(4)40(22(6)42)21(5)16-39/h8-11,14,17-21,25-26H,7,12-13,15-16H2,1-6H3,(H,36,43)(H3,32,35,37,38)/t19-,20-,21+,25+,26+/m1/s1
InChIKeyPDUJFOWAQFTOCI-FNSHUVQQSA-N
MW604.76 g/mol
LogP4.84
Rot. Bonds7

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 58613344) has the molecular formula C31H44N10O3 and a molecular weight of 604.76 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
PubChem CID58613344
Molecular FormulaC31H44N10O3
Molecular Weight604.76 g/mol
Exact Mass604.36
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)O[C@H]5C[C@H](C)CC[C@H]5C(C)C)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C31H44N10O3/c1-18(2)25-12-7-19(3)13-26(25)44-31(43)36-24-10-8-23(9-11-24)35-30-37-29(32)41(38-30)28-14-27(33-17-34-28)39-15-20(4)40(22(6)42)21(5)16-39/h8-11,14,17-21,25-26H,7,12-13,15-16H2,1-6H3,(H,36,43)(H3,32,35,37,38)/t19-,20-,21+,25+,26+/m1/s1
InChIKeyPDUJFOWAQFTOCI-FNSHUVQQSA-N
XLogP4.84
TPSA156.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 25242501
tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58613306
1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea
CID 58613313
1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea
CID 25242451
N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide
CID 25242292
2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 25242555
(5-methyl-2-propan-2-ylcyclohexyl) N-(4-chlorophenyl)carbamate
CID 18370052
(5-methyl-2-propan-2-ylcyclohexyl) N-(3,4-dichlorophenyl)carbamate
CID 43835253
ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
CID 158784021
2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58883343
butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58613282
4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 123644706

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 58613344) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)O[C@H]5C[C@H](C)CC[C@H]5C(C)C)cc4)nc3N)ncn2)C[C@@H]1C.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The InChIKey is PDUJFOWAQFTOCI-FNSHUVQQSA-N. The full InChI is InChI=1S/C31H44N10O3/c1-18(2)25-12-7-19(3)13-26(25)44-31(43)36-24-10-8-23(9-11-24)35-30-37-29(32)41(38-30)28-14-27(33-17-34-28)39-15-20(4)40(22(6)42)21(5)16-39/h8-11,14,17-21,25-26H,7,12-13,15-16H2,1-6H3,(H,36,43)(H3,32,35,37,38)/t19-,20-,21+,25+,26+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 604.76 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 58613344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).