N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

C24H27N7OS — CID 162662281

IUPACN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3ncc(C)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H27N7OS/c1-4-23(32)26-19-8-5-18(6-9-19)7-10-20-27-21(29-24-25-16-17(2)33-24)15-22(28-20)31-13-11-30(3)12-14-31/h4-10,15-16H,1,11-14H2,2-3H3,(H,26,32)(H,25,27,28,29)/b10-7+
InChIKeyLDOCDWKQVMOLLD-JXMROGBWSA-N
MW461.60 g/mol
LogP4.03
Rot. Bonds7

About N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162662281) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
PubChem CID162662281
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC NameN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3ncc(C)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H27N7OS/c1-4-23(32)26-19-8-5-18(6-9-19)7-10-20-27-21(29-24-25-16-17(2)33-24)15-22(28-20)31-13-11-30(3)12-14-31/h4-10,15-16H,1,11-14H2,2-3H3,(H,26,32)(H,25,27,28,29)/b10-7+
InChIKeyLDOCDWKQVMOLLD-JXMROGBWSA-N
XLogP4.03
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
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-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162662281) is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3ncc(C)s3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The InChIKey is LDOCDWKQVMOLLD-JXMROGBWSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-4-23(32)26-19-8-5-18(6-9-19)7-10-20-27-21(29-24-25-16-17(2)33-24)15-22(28-20)31-13-11-30(3)12-14-31/h4-10,15-16H,1,11-14H2,2-3H3,(H,26,32)(H,25,27,28,29)/b10-7+.
What are the key properties of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 461.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162662281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).