N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

C25H30N8O2 — CID 162644487

IUPACN-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(COC)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C25H30N8O2/c1-4-25(34)26-19-8-5-18(6-9-19)7-10-21-27-22(28-23-15-20(17-35-3)30-31-23)16-24(29-21)33-13-11-32(2)12-14-33/h4-10,15-16H,1,11-14,17H2,2-3H3,(H,26,34)(H2,27,28,29,30,31)/b10-7+
InChIKeyQXBOYPMAXNKWLR-JXMROGBWSA-N
MW474.57 g/mol
LogP3.14
Rot. Bonds9

About N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162644487) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
PubChem CID162644487
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC NameN-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(COC)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C25H30N8O2/c1-4-25(34)26-19-8-5-18(6-9-19)7-10-21-27-22(28-23-15-20(17-35-3)30-31-23)16-24(29-21)33-13-11-32(2)12-14-33/h4-10,15-16H,1,11-14,17H2,2-3H3,(H,26,34)(H2,27,28,29,30,31)/b10-7+
InChIKeyQXBOYPMAXNKWLR-JXMROGBWSA-N
XLogP3.14
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162644487) is N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(COC)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The InChIKey is QXBOYPMAXNKWLR-JXMROGBWSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-4-25(34)26-19-8-5-18(6-9-19)7-10-21-27-22(28-23-15-20(17-35-3)30-31-23)16-24(29-21)33-13-11-32(2)12-14-33/h4-10,15-16H,1,11-14,17H2,2-3H3,(H,26,34)(H2,27,28,29,30,31)/b10-7+.
What are the key properties of N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 474.57 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-[[5-(methoxymethyl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162644487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).