(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'}

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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).