2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide

C21H23FN8O — CID 118130264

IUPAC2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-c2ncccn2)c1
InChIInChI=1S/C21H23FN8O/c22-13-8-12(19-25-6-3-7-26-19)9-14(10-13)28-20-15(18(24)31)11-27-21(30-20)29-17-5-2-1-4-16(17)23/h3,6-11,16-17H,1-2,4-5,23H2,(H2,24,31)(H2,27,28,29,30)/t16-,17?/m0/s1
InChIKeyYBXVDWDELUSYNZ-BHWOMJMDSA-N
MW422.47 g/mol
LogP2.60
Rot. Bonds6

About 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide

2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 118130264) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID118130264
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-c2ncccn2)c1
InChIInChI=1S/C21H23FN8O/c22-13-8-12(19-25-6-3-7-26-19)9-14(10-13)28-20-15(18(24)31)11-27-21(30-20)29-17-5-2-1-4-16(17)23/h3,6-11,16-17H,1-2,4-5,23H2,(H2,24,31)(H2,27,28,29,30)/t16-,17?/m0/s1
InChIKeyYBXVDWDELUSYNZ-BHWOMJMDSA-N
XLogP2.60
TPSA144.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
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
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 143890414
2-[(2-aminocyclohexyl)amino]-4-(4-pyridin-3-ylanilino)pyrimidine-5-carboxamide
CID 75165400
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67776986
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 71577948
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
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
CID 69284997
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide
CID 57472051
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide
CID 72705433

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide (CID 118130264) is 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-c2ncccn2)c1.
What is the InChIKey of 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is YBXVDWDELUSYNZ-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H23FN8O/c22-13-8-12(19-25-6-3-7-26-19)9-14(10-13)28-20-15(18(24)31)11-27-21(30-20)29-17-5-2-1-4-16(17)23/h3,6-11,16-17H,1-2,4-5,23H2,(H2,24,31)(H2,27,28,29,30)/t16-,17?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 118130264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).