3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile

C26H29N9O — CID 174627914

IUPAC3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cnn(C(C)(CC#N)CCC#N)c4)n3)cc2)CC1
InChIInChI=1S/C26H29N9O/c1-26(10-12-28,9-3-11-27)35-19-21(18-30-35)23-8-13-29-25(32-23)31-22-6-4-20(5-7-22)24(36)34-16-14-33(2)15-17-34/h4-8,13,18-19H,3,9-10,14-17H2,1-2H3,(H,29,31,32)
InChIKeyWYIIBMYMZKHIBV-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.40
Rot. Bonds8

About 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile

3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile (PubChem CID 174627914) has the molecular formula C26H29N9O and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile.

Molecular Properties

Compound Name3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile
PubChem CID174627914
Molecular FormulaC26H29N9O
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cnn(C(C)(CC#N)CCC#N)c4)n3)cc2)CC1
InChIInChI=1S/C26H29N9O/c1-26(10-12-28,9-3-11-27)35-19-21(18-30-35)23-8-13-29-25(32-23)31-22-6-4-20(5-7-22)24(36)34-16-14-33(2)15-17-34/h4-8,13,18-19H,3,9-10,14-17H2,1-2H3,(H,29,31,32)
InChIKeyWYIIBMYMZKHIBV-UHFFFAOYSA-N
XLogP3.40
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
CID 58014446
3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014406
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67037234
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 16665954
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
CID 58014600
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile?
The IUPAC name of 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile (CID 174627914) is 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile.
What is the SMILES notation for 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile?
The canonical SMILES for 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile is CN1CCN(C(=O)c2ccc(Nc3nccc(-c4cnn(C(C)(CC#N)CCC#N)c4)n3)cc2)CC1.
What is the InChIKey of 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile?
The InChIKey is WYIIBMYMZKHIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O/c1-26(10-12-28,9-3-11-27)35-19-21(18-30-35)23-8-13-29-25(32-23)31-22-6-4-20(5-7-22)24(36)34-16-14-33(2)15-17-34/h4-8,13,18-19H,3,9-10,14-17H2,1-2H3,(H,29,31,32).
What are the key properties of 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile?
3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile has a molecular weight of 483.58 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile is sourced from PubChem (CID 174627914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).