1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone

C21H26N8O — CID 67476983

IUPAC1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N[C@@H]2CCCC(C)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C21H26N8O/c1-13-5-3-8-18(19(13)22)27-21-23-12-17(14(2)30)20(28-21)26-15-6-4-7-16(11-15)29-24-9-10-25-29/h4,6-7,9-13,18-19H,3,5,8,22H2,1-2H3,(H2,23,26,27,28)/t13?,18-,19+/m1/s1
InChIKeyCHBDZSHXBRAHGM-ZOIVMXBYSA-N
MW406.49 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone

1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 67476983) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
PubChem CID67476983
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N[C@@H]2CCCC(C)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C21H26N8O/c1-13-5-3-8-18(19(13)22)27-21-23-12-17(14(2)30)20(28-21)26-15-6-4-7-16(11-15)29-24-9-10-25-29/h4,6-7,9-13,18-19H,3,5,8,22H2,1-2H3,(H2,23,26,27,28)/t13?,18-,19+/m1/s1
InChIKeyCHBDZSHXBRAHGM-ZOIVMXBYSA-N
XLogP2.93
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
CID 59199821
1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone
CID 67476968
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71576960
tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate
CID 123343933
2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 59199787
2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 143890456
2-[[(1R,2S)-2-aminocyclohexyl]amino]-6-[3-(triazol-2-yl)anilino]pyridine-3,5-dicarboxamide
CID 69284244
2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71577369
2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 143890414
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 59199677
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone (CID 67476983) is 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N[C@@H]2CCCC(C)[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
The InChIKey is CHBDZSHXBRAHGM-ZOIVMXBYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-13-5-3-8-18(19(13)22)27-21-23-12-17(14(2)30)20(28-21)26-15-6-4-7-16(11-15)29-24-9-10-25-29/h4,6-7,9-13,18-19H,3,5,8,22H2,1-2H3,(H2,23,26,27,28)/t13?,18-,19+/m1/s1.
What are the key properties of 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 406.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 67476983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).