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

C26H31N7OS — CID 162648381

IUPACN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3ncc(C(C)C)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C26H31N7OS/c1-5-25(34)28-20-9-6-19(7-10-20)8-11-22-29-23(31-26-27-17-21(35-26)18(2)3)16-24(30-22)33-14-12-32(4)13-15-33/h5-11,16-18H,1,12-15H2,2-4H3,(H,28,34)(H,27,29,30,31)/b11-8+
InChIKeyOBSDXFPERVYQDL-DHZHZOJOSA-N
MW489.65 g/mol
LogP4.85
Rot. Bonds8

About N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162648381) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
PubChem CID162648381
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC NameN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3ncc(C(C)C)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C26H31N7OS/c1-5-25(34)28-20-9-6-19(7-10-20)8-11-22-29-23(31-26-27-17-21(35-26)18(2)3)16-24(30-22)33-14-12-32(4)13-15-33/h5-11,16-18H,1,12-15H2,2-4H3,(H,28,34)(H,27,29,30,31)/b11-8+
InChIKeyOBSDXFPERVYQDL-DHZHZOJOSA-N
XLogP4.85
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.85
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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162648381) is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3ncc(C(C)C)s3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The InChIKey is OBSDXFPERVYQDL-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-5-25(34)28-20-9-6-19(7-10-20)8-11-22-29-23(31-26-27-17-21(35-26)18(2)3)16-24(30-22)33-14-12-32(4)13-15-33/h5-11,16-18H,1,12-15H2,2-4H3,(H,28,34)(H,27,29,30,31)/b11-8+.
What are the key properties of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 489.65 g/mol, XLogP of 4.85, 8 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-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162648381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).