3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile

C23H25N7O — CID 155736527

IUPAC3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(/C(N)=C/NCc2cccc(C(C)(C)O)n2)nc(N)n1
InChIInChI=1S/C23H25N7O/c1-14-15(11-24)6-4-8-17(14)19-10-20(30-22(26)29-19)18(25)13-27-12-16-7-5-9-21(28-16)23(2,3)31/h4-10,13,27,31H,12,25H2,1-3H3,(H2,26,29,30)/b18-13-
InChIKeyWVNKBGWRWJUKED-AQTBWJFISA-N
MW415.50 g/mol
LogP2.58
Rot. Bonds6

About 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile

3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 155736527) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile
PubChem CID155736527
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(/C(N)=C/NCc2cccc(C(C)(C)O)n2)nc(N)n1
InChIInChI=1S/C23H25N7O/c1-14-15(11-24)6-4-8-17(14)19-10-20(30-22(26)29-19)18(25)13-27-12-16-7-5-9-21(28-16)23(2,3)31/h4-10,13,27,31H,12,25H2,1-3H3,(H2,26,29,30)/b18-13-
InChIKeyWVNKBGWRWJUKED-AQTBWJFISA-N
XLogP2.58
TPSA146.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile
CID 175484096
3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine
CID 160659607
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 156776085
2-amino-6-(2-cyanophenyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 44520955
3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 159522355
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
CID 168728258
3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135241619
2-[6-(2-aminoethyl)-2-pyridinyl]propan-2-ol
CID 155007002
3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 171485693
2-[6-[[4-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 172812826
3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135272694

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile (CID 155736527) is 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1cc(/C(N)=C/NCc2cccc(C(C)(C)O)n2)nc(N)n1.
What is the InChIKey of 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The InChIKey is WVNKBGWRWJUKED-AQTBWJFISA-N. The full InChI is InChI=1S/C23H25N7O/c1-14-15(11-24)6-4-8-17(14)19-10-20(30-22(26)29-19)18(25)13-27-12-16-7-5-9-21(28-16)23(2,3)31/h4-10,13,27,31H,12,25H2,1-3H3,(H2,26,29,30)/b18-13-.
What are the key properties of 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile?
3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 415.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 155736527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).