5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C26H30N8O3 — CID 70874158

IUPAC5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(C(=O)c2cc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)n(C)n2)CC1
InChIInChI=1S/C26H30N8O3/c1-32-9-11-34(12-10-32)25(35)22-16-24(33(2)31-22)30-26-28-8-5-21(29-26)18-3-4-23(19(15-18)17-27)37-20-6-13-36-14-7-20/h3-5,8,15-16,20H,6-7,9-14H2,1-2H3,(H,28,29,30)
InChIKeyZJIQDDTUAOYBKZ-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.44
Rot. Bonds6

About 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 70874158) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID70874158
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(C(=O)c2cc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)n(C)n2)CC1
InChIInChI=1S/C26H30N8O3/c1-32-9-11-34(12-10-32)25(35)22-16-24(33(2)31-22)30-26-28-8-5-21(29-26)18-3-4-23(19(15-18)17-27)37-20-6-13-36-14-7-20/h3-5,8,15-16,20H,6-7,9-14H2,1-2H3,(H,28,29,30)
InChIKeyZJIQDDTUAOYBKZ-UHFFFAOYSA-N
XLogP2.44
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571565
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 67114837
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 67114591
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 70874158) is 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(C(=O)c2cc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)n(C)n2)CC1.
What is the InChIKey of 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ZJIQDDTUAOYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-32-9-11-34(12-10-32)25(35)22-16-24(33(2)31-22)30-26-28-8-5-21(29-26)18-3-4-23(19(15-18)17-27)37-20-6-13-36-14-7-20/h3-5,8,15-16,20H,6-7,9-14H2,1-2H3,(H,28,29,30).
What are the key properties of 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 502.58 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 70874158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).