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

C27H34N8O — CID 162664410

IUPACN-[4-[(E)-2-[4-[(5-tert-butyl-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(C(C)(C)C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C27H34N8O/c1-6-26(36)28-20-10-7-19(8-11-20)9-12-22-29-23(30-24-17-21(32-33-24)27(2,3)4)18-25(31-22)35-15-13-34(5)14-16-35/h6-12,17-18H,1,13-16H2,2-5H3,(H,28,36)(H2,29,30,31,32,33)/b12-9+
InChIKeySNLYEBDKQHARIO-FMIVXFBMSA-N
MW486.62 g/mol
LogP4.29
Rot. Bonds7

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

N-[4-[(E)-2-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162664410) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-[(5-tert-butyl-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-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
PubChem CID162664410
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC NameN-[4-[(E)-2-[4-[(5-tert-butyl-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(C(C)(C)C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C27H34N8O/c1-6-26(36)28-20-10-7-19(8-11-20)9-12-22-29-23(30-24-17-21(32-33-24)27(2,3)4)18-25(31-22)35-15-13-34(5)14-16-35/h6-12,17-18H,1,13-16H2,2-5H3,(H,28,36)(H2,29,30,31,32,33)/b12-9+
InChIKeySNLYEBDKQHARIO-FMIVXFBMSA-N
XLogP4.29
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.29
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-tert-butyl-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-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162664410) is N-[4-[(E)-2-[4-[(5-tert-butyl-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-tert-butyl-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-tert-butyl-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(C(C)(C)C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The InChIKey is SNLYEBDKQHARIO-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H34N8O/c1-6-26(36)28-20-10-7-19(8-11-20)9-12-22-29-23(30-24-17-21(32-33-24)27(2,3)4)18-25(31-22)35-15-13-34(5)14-16-35/h6-12,17-18H,1,13-16H2,2-5H3,(H,28,36)(H2,29,30,31,32,33)/b12-9+.
What are the key properties of N-[4-[(E)-2-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
N-[4-[(E)-2-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 486.62 g/mol, XLogP of 4.29, 7 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-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162664410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).