acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C64H81N27O7 — CID 157487494

IUPACacetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C24H31N9O3.2C19H23N9O.C2H4O2/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;2*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-2(3)4/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);2*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H3,(H,3,4)/t18-,19+;2*15-,16+;/m100./s1
InChIKeyASIWTKBFWSXQMA-ULJHAMGPSA-N
MW1340.53 g/mol
LogP6.40
Rot. Bonds19

About acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate

acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 157487494) has the molecular formula C64H81N27O7 and a molecular weight of 1340.53 g/mol. Its IUPAC name is acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameacetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID157487494
Molecular FormulaC64H81N27O7
Molecular Weight1340.53 g/mol
Exact Mass1339.68
IUPAC Nameacetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C24H31N9O3.2C19H23N9O.C2H4O2/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;2*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-2(3)4/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);2*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H3,(H,3,4)/t18-,19+;2*15-,16+;/m100./s1
InChIKeyASIWTKBFWSXQMA-ULJHAMGPSA-N
XLogP6.40
TPSA498.59 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.53
LogP ≤ 56.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Analyze acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

4-(3-(2H-1,2,3-Triazo-2-yl)phenylamino)-2-((1R,2S)-2-aminocyclohexylamino) pyrimidine-5-carboxamide acetate
CID 56948400
CID 158195288
CID 158195288
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine
CID 159712646
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine
CID 160756475
6-acetamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-amino-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate
CID 161290312
4-(3-(2H-1,2,3-triazol-2-yl)phenylamino)-2-((1R,2S)-2-aminocyclohexylamino)pyrimidine-5-carboxamide acetate
CID 76471189
2-(3-((2-(((1R,2S)-2-((tert-butoxycarbonyl)amino)cyclohexyl)amino)-5-carbamoylpyrimidin-4-yl)amino)phenyl)-2H-1,2,3-triazole 1-oxide
CID 89589159
2-[[(1R,2S)-2-acetamidocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 89592386
tert-butyl(1S,2R)-2-(4-(3-(2H-1,2,3-triazol-2-yl)phenylamino)-5-carbamoylpyrimidin-2-ylamino)cyclohexylcarbamate
CID 89805258
2-((1R,2S)-2-(1H-1,2,3-triazol-1-yl)cyclohexylamino)-4-(3-(2H-1,2,3-triazol-2-yl)phenylamino)pyrimidine-5-carboxamide
CID 117666529
2-[[(1R,2S)-2-[1-[[(2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]cyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 117672184
(+/-)-tert butyl (1R,2R)-2-(4-(3-(2H-1,2,3-triazol-2-yl)phenylamino)-5-carbamoylpyrimidin-2-ylamino)-6-oxocyclohexylcarbamate
CID 117672216

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 157487494) is acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is ASIWTKBFWSXQMA-ULJHAMGPSA-N. The full InChI is InChI=1S/C24H31N9O3.2C19H23N9O.C2H4O2/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;2*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-2(3)4/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);2*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H3,(H,3,4)/t18-,19+;2*15-,16+;/m100./s1.
What are the key properties of acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 1340.53 g/mol, XLogP of 6.40, 19 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 157487494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).