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

C19H23N9O — CID 67476968

IUPAC1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2ncnn2)c1
InChIInChI=1S/C19H23N9O/c1-12(29)15-10-21-19(25-17-8-3-2-7-16(17)20)26-18(15)24-13-5-4-6-14(9-13)28-23-11-22-27-28/h4-6,9-11,16-17H,2-3,7-8,20H2,1H3,(H2,21,24,25,26)/t16-,17+/m0/s1
InChIKeyLXYBNTKIXGZYTK-DLBZAZTESA-N
MW393.46 g/mol
LogP2.08
Rot. Bonds6

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

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 67476968) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone
PubChem CID67476968
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2ncnn2)c1
InChIInChI=1S/C19H23N9O/c1-12(29)15-10-21-19(25-17-8-3-2-7-16(17)20)26-18(15)24-13-5-4-6-14(9-13)28-23-11-22-27-28/h4-6,9-11,16-17H,2-3,7-8,20H2,1H3,(H2,21,24,25,26)/t16-,17+/m0/s1
InChIKeyLXYBNTKIXGZYTK-DLBZAZTESA-N
XLogP2.08
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
CID 67476983
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 57471929
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone
CID 67476984
2-[[(1R,2S)-2-aminocyclohexyl]amino]-6-[3-(triazol-2-yl)anilino]pyridine-3,5-dicarboxamide
CID 69284244
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471964
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
CID 57471960
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71576960
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 46184137

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone (CID 67476968) is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2ncnn2)c1.
What is the InChIKey of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
The InChIKey is LXYBNTKIXGZYTK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23N9O/c1-12(29)15-10-21-19(25-17-8-3-2-7-16(17)20)26-18(15)24-13-5-4-6-14(9-13)28-23-11-22-27-28/h4-6,9-11,16-17H,2-3,7-8,20H2,1H3,(H2,21,24,25,26)/t16-,17+/m0/s1.
What are the key properties of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone?
1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 393.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(tetrazol-2-yl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 67476968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).