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

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 Name	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
Molecular Formula	C26H30N8O
Molecular Weight	470.58 g/mol
Exact Mass	470.25
IUPAC Name	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
SMILES	C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChI	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+
InChIKey	RPSAMANQENELCZ-IZZDOVSWSA-N
XLogP	3.87
TPSA	102.07 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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).