2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide

C22H25N7O — CID 143890414

IUPAC2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
SMILESC[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3ncccn3)c2)n1
InChIInChI=1S/C22H25N7O/c1-14-6-2-3-9-18(14)28-22-26-13-17(19(23)30)21(29-22)27-16-8-4-7-15(12-16)20-24-10-5-11-25-20/h4-5,7-8,10-14,18H,2-3,6,9H2,1H3,(H2,23,30)(H2,26,27,28,29)/t14-,18+/m0/s1
InChIKeyUOLOYBLWFBCYII-KBXCAEBGSA-N
MW403.49 g/mol
LogP3.77
Rot. Bonds6

About 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 143890414) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID143890414
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
SMILESC[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3ncccn3)c2)n1
InChIInChI=1S/C22H25N7O/c1-14-6-2-3-9-18(14)28-22-26-13-17(19(23)30)21(29-22)27-16-8-4-7-15(12-16)20-24-10-5-11-25-20/h4-5,7-8,10-14,18H,2-3,6,9H2,1H3,(H2,23,30)(H2,26,27,28,29)/t14-,18+/m0/s1
InChIKeyUOLOYBLWFBCYII-KBXCAEBGSA-N
XLogP3.77
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide 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

4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 118130264
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 46184137
4-anilino-2-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 123646313
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67776986
2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 59199787
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide
CID 57472051
5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone
CID 161438116
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
CID 57471960
2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 67184553
[(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium
CID 143890623

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide (CID 143890414) is 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide is C[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3ncccn3)c2)n1.
What is the InChIKey of 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is UOLOYBLWFBCYII-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H25N7O/c1-14-6-2-3-9-18(14)28-22-26-13-17(19(23)30)21(29-22)27-16-8-4-7-15(12-16)20-24-10-5-11-25-20/h4-5,7-8,10-14,18H,2-3,6,9H2,1H3,(H2,23,30)(H2,26,27,28,29)/t14-,18+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 143890414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).