2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C19H21N9O2 — CID 143890456

IUPAC2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C1\[C@@H](O)CCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C19H21N9O2/c20-16-14(5-2-6-15(16)29)26-19-22-10-13(17(21)30)18(27-19)25-11-3-1-4-12(9-11)28-23-7-8-24-28/h1,3-4,7-10,14-15,20,29H,2,5-6H2,(H2,21,30)(H2,22,25,26,27)/b20-16-/t14-,15+/m1/s1
InChIKeyLTGOVZWZGRJVBE-JXGZPRAZSA-N
MW407.44 g/mol
LogP1.24
Rot. Bonds6

About 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 143890456) has the molecular formula C19H21N9O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID143890456
Molecular FormulaC19H21N9O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C1\[C@@H](O)CCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C19H21N9O2/c20-16-14(5-2-6-15(16)29)26-19-22-10-13(17(21)30)18(27-19)25-11-3-1-4-12(9-11)28-23-7-8-24-28/h1,3-4,7-10,14-15,20,29H,2,5-6H2,(H2,21,30)(H2,22,25,26,27)/b20-16-/t14-,15+/m1/s1
InChIKeyLTGOVZWZGRJVBE-JXGZPRAZSA-N
XLogP1.24
TPSA167.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71577369
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-[(2-amino-2-oxoethyl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57472102
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 59199677
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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-6-[3-(triazol-2-yl)anilino]pyridine-3,5-dicarboxamide
CID 69284244
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57480312
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 143890456) is 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is [H]/N=C1\[C@@H](O)CCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.
What is the InChIKey of 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is LTGOVZWZGRJVBE-JXGZPRAZSA-N. The full InChI is InChI=1S/C19H21N9O2/c20-16-14(5-2-6-15(16)29)26-19-22-10-13(17(21)30)18(27-19)25-11-3-1-4-12(9-11)28-23-7-8-24-28/h1,3-4,7-10,14-15,20,29H,2,5-6H2,(H2,21,30)(H2,22,25,26,27)/b20-16-/t14-,15+/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 1.24, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 143890456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).