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

C19H23N9O — CID 57472064

IUPAC2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16-/m0/s1
InChIKeyTXGKRVFSSHPBAJ-HOTGVXAUSA-N
MW393.46 g/mol
LogP1.58
Rot. Bonds6

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

2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57472064) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID57472064
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16-/m0/s1
InChIKeyTXGKRVFSSHPBAJ-HOTGVXAUSA-N
XLogP1.58
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Prt-060318
CID 11493841
P505-15
CID 44462758
3-{[(1r,2s)-2-Aminocyclohexyl]amino}-5-{[3-(2h-1,2,3-Triazol-2-Yl)phenyl]amino}-1,2,4-Triazine-6-Carboxamide
CID 72703033
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 71547422
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-4-ylamino)-1,2,4-triazine-6-carboxamide
CID 72202738
3-(3-(2H-1,2,3-triazol-2-yl)phenylamino)-5-((1R,2S)-2-aminocyclohexylamino)pyrazine-2-carboxamide
CID 86685547
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CID 70952829
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-2-(triazol-2-yl)pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 118733354
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127051445
N-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1253399
3-[(4-Phenyl-1-piperazinyl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1939424
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CID 22958832

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 57472064) is 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is TXGKRVFSSHPBAJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57472064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).