3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide

C28H30N8O3 — CID 161400519

IUPAC3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide
SMILESCOC[C@H](C)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(C)(C)C)n3)nn2)n1.O=C=O
InChIInChI=1S/C27H30N8O.CO2/c1-18(17-36-5)29-26-31-22(20-9-6-8-19(12-20)14-28)13-23(32-26)24-16-35(34-33-24)15-21-10-7-11-25(30-21)27(2,3)4;2-1-3/h6-13,16,18H,15,17H2,1-5H3,(H,29,31,32);/t18-;/m0./s1
InChIKeyVUEGOMCZTVFCKZ-FERBBOLQSA-N
MW526.60 g/mol
LogP3.88
Rot. Bonds8

About 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide

3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide (PubChem CID 161400519) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide.

Molecular Properties

Compound Name3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide
PubChem CID161400519
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide
SMILESCOC[C@H](C)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(C)(C)C)n3)nn2)n1.O=C=O
InChIInChI=1S/C27H30N8O.CO2/c1-18(17-36-5)29-26-31-22(20-9-6-8-19(12-20)14-28)13-23(32-26)24-16-35(34-33-24)15-21-10-7-11-25(30-21)27(2,3)4;2-1-3/h6-13,16,18H,15,17H2,1-5H3,(H,29,31,32);/t18-;/m0./s1
InChIKeyVUEGOMCZTVFCKZ-FERBBOLQSA-N
XLogP3.88
TPSA148.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide with MolForge

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Related Compounds

US10954216, Example 15
CID 142395452
(S)-3-(2-(1-methoxypropan-2-ylamino)pyridin-4-yl)-2-phenylimidazo[1,2-a]pyrimidin-7-amine
CID 44344609
3-Morpholino-5-(2-(4-(3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)-phenylamino)pyrimidin-4-yl)benzonitrile
CID 25222587
N-(4-(1H-1,2,3-Triazol-1-yl)phenyl)-4-(3-morpholinophenyl)-pyrimidin-2-amine
CID 44627580
2-[(1-Methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile
CID 118475320
(4S)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 145951646
4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44290196
4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
CID 44290200
4-[1-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44290328
3-(5-(5-(methoxymethyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)pyrazin-2-yl)benzonitrile
CID 44577981
N-(3,5-dimethylphenyl)-4-(5-methyl-3-piperidin-4-yltriazol-4-yl)pyrimidin-2-amine
CID 155514936
4-Amino-6-(4-{4-(4-fluoro-3-trifluoromethyl-phenyl)-1-[2-(2-methoxy-ethylamino)-ethyl]-1H-imidazol-2-yl}-piperidin-1-yl)-pyrimidine-5-carbonitrile
CID 71516712

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide?
The IUPAC name of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide (CID 161400519) is 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide.
What is the SMILES notation for 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide?
The canonical SMILES for 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide is COC[C@H](C)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(C)(C)C)n3)nn2)n1.O=C=O.
What is the InChIKey of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide?
The InChIKey is VUEGOMCZTVFCKZ-FERBBOLQSA-N. The full InChI is InChI=1S/C27H30N8O.CO2/c1-18(17-36-5)29-26-31-22(20-9-6-8-19(12-20)14-28)13-23(32-26)24-16-35(34-33-24)15-21-10-7-11-25(30-21)27(2,3)4;2-1-3/h6-13,16,18H,15,17H2,1-5H3,(H,29,31,32);/t18-;/m0./s1.
What are the key properties of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide?
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide has a molecular weight of 526.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide is sourced from PubChem (CID 161400519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).