2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C57H65Cl4N27O3 — CID 159019956

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)c(Cl)cc1Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(Cl)c(-n2nccn2)c1
InChIInChI=1S/C19H21Cl2N9O.2C19H22ClN9O/c20-11-7-12(21)16(30-25-5-6-26-30)8-15(11)27-18-10(17(23)31)9-24-19(29-18)28-14-4-2-1-3-13(14)22;20-13-6-5-11(29-24-7-8-25-29)9-16(13)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21;20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21/h5-9,13-14H,1-4,22H2,(H2,23,31)(H2,24,27,28,29);2*5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t13-,14+;2*14-,15+/m000/s1
InChIKeyJTOHDSIJQKJVOI-XUHWAMCBSA-N
MW1318.14 g/mol
LogP7.36
Rot. Bonds18

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 159019956) has the molecular formula C57H65Cl4N27O3 and a molecular weight of 1318.14 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID159019956
Molecular FormulaC57H65Cl4N27O3
Molecular Weight1318.14 g/mol
Exact Mass1315.45
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)c(Cl)cc1Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(Cl)c(-n2nccn2)c1
InChIInChI=1S/C19H21Cl2N9O.2C19H22ClN9O/c20-11-7-12(21)16(30-25-5-6-26-30)8-15(11)27-18-10(17(23)31)9-24-19(29-18)28-14-4-2-1-3-13(14)22;20-13-6-5-11(29-24-7-8-25-29)9-16(13)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21;20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21/h5-9,13-14H,1-4,22H2,(H2,23,31)(H2,24,27,28,29);2*5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t13-,14+;2*14-,15+/m000/s1
InChIKeyJTOHDSIJQKJVOI-XUHWAMCBSA-N
XLogP7.36
TPSA448.98 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.14
LogP ≤ 57.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57472133
12-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 68194442
12-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 68195141
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71577445
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71577446
4-[2-Chloro-5-(triazol-2-yl)anilino]-2-(cyclohexylamino)pyrimidine-5-carboxamide
CID 89592228
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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 117672186
4-[4-chloro-3-(triazol-2-yl)anilino]-2-[[(1R)-2-iminocyclohexyl]amino]pyrimidine-5-carboxamide
CID 118130312
4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126469
4-(2,6-Dichloroanilino)-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126782
4-(2,6-dichloroanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126831

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 159019956) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)c(Cl)cc1Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(Cl)c(-n2nccn2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is JTOHDSIJQKJVOI-XUHWAMCBSA-N. The full InChI is InChI=1S/C19H21Cl2N9O.2C19H22ClN9O/c20-11-7-12(21)16(30-25-5-6-26-30)8-15(11)27-18-10(17(23)31)9-24-19(29-18)28-14-4-2-1-3-13(14)22;20-13-6-5-11(29-24-7-8-25-29)9-16(13)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21;20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21/h5-9,13-14H,1-4,22H2,(H2,23,31)(H2,24,27,28,29);2*5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t13-,14+;2*14-,15+/m000/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 1318.14 g/mol, XLogP of 7.36, 18 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2,4-dichloro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 159019956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).