(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile

C24H31N7 — CID 90466629

IUPAC(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
SMILESCN1CCN(c2ccc(Nc3ncc(/C=C/C#N)c(NC4CCCCC4)n3)cc2)CC1
InChIInChI=1S/C24H31N7/c1-30-14-16-31(17-15-30)22-11-9-21(10-12-22)28-24-26-18-19(6-5-13-25)23(29-24)27-20-7-3-2-4-8-20/h5-6,9-12,18,20H,2-4,7-8,14-17H2,1H3,(H2,26,27,28,29)/b6-5+
InChIKeyCZKKIZUGOANPHQ-AATRIKPKSA-N
MW417.56 g/mol
LogP4.25
Rot. Bonds6

About (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile

(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile (PubChem CID 90466629) has the molecular formula C24H31N7 and a molecular weight of 417.56 g/mol. Its IUPAC name is (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
PubChem CID90466629
Molecular FormulaC24H31N7
Molecular Weight417.56 g/mol
Exact Mass417.26
IUPAC Name(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
SMILESCN1CCN(c2ccc(Nc3ncc(/C=C/C#N)c(NC4CCCCC4)n3)cc2)CC1
InChIInChI=1S/C24H31N7/c1-30-14-16-31(17-15-30)22-11-9-21(10-12-22)28-24-26-18-19(6-5-13-25)23(29-24)27-20-7-3-2-4-8-20/h5-6,9-12,18,20H,2-4,7-8,14-17H2,1H3,(H2,26,27,28,29)/b6-5+
InChIKeyCZKKIZUGOANPHQ-AATRIKPKSA-N
XLogP4.25
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile with MolForge

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Related Compounds

4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281722
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 10301010
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913
4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088851
4-N-cyclopentyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4,5-triamine
CID 70648003
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile (CID 90466629) is (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile is CN1CCN(c2ccc(Nc3ncc(/C=C/C#N)c(NC4CCCCC4)n3)cc2)CC1.
What is the InChIKey of (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile?
The InChIKey is CZKKIZUGOANPHQ-AATRIKPKSA-N. The full InChI is InChI=1S/C24H31N7/c1-30-14-16-31(17-15-30)22-11-9-21(10-12-22)28-24-26-18-19(6-5-13-25)23(29-24)27-20-7-3-2-4-8-20/h5-6,9-12,18,20H,2-4,7-8,14-17H2,1H3,(H2,26,27,28,29)/b6-5+.
What are the key properties of (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile?
(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile has a molecular weight of 417.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile is sourced from PubChem (CID 90466629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).