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

C26H30N8O — CID 162655276

IUPACN-[4-[(E)-2-[4-[(5-cyclopropyl-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(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C26H30N8O/c1-3-26(35)27-20-9-4-18(5-10-20)6-11-22-28-23(29-24-16-21(31-32-24)19-7-8-19)17-25(30-22)34-14-12-33(2)13-15-34/h3-6,9-11,16-17,19H,1,7-8,12-15H2,2H3,(H,27,35)(H2,28,29,30,31,32)/b11-6+
InChIKeyRPSAMANQENELCZ-IZZDOVSWSA-N
MW470.58 g/mol
LogP3.87
Rot. Bonds8

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

N-[4-[(E)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162655276) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-[(5-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
PubChem CID162655276
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC NameN-[4-[(E)-2-[4-[(5-cyclopropyl-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(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C26H30N8O/c1-3-26(35)27-20-9-4-18(5-10-20)6-11-22-28-23(29-24-16-21(31-32-24)19-7-8-19)17-25(30-22)34-14-12-33(2)13-15-34/h3-6,9-11,16-17,19H,1,7-8,12-15H2,2H3,(H,27,35)(H2,28,29,30,31,32)/b11-6+
InChIKeyRPSAMANQENELCZ-IZZDOVSWSA-N
XLogP3.87
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162655276) is N-[4-[(E)-2-[4-[(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The InChIKey is RPSAMANQENELCZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H30N8O/c1-3-26(35)27-20-9-4-18(5-10-20)6-11-22-28-23(29-24-16-21(31-32-24)19-7-8-19)17-25(30-22)34-14-12-33(2)13-15-34/h3-6,9-11,16-17,19H,1,7-8,12-15H2,2H3,(H,27,35)(H2,28,29,30,31,32)/b11-6+.
What are the key properties of N-[4-[(E)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
N-[4-[(E)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 470.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162655276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).