2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C24H25N7OS2 — CID 58263833

IUPAC2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCC(C)=CC(=O)c1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H25N7OS2/c1-16(2)12-20(32)17-4-6-18(7-5-17)33-24-28-21(27-23-26-15-19(14-25)34-23)13-22(29-24)31-10-8-30(3)9-11-31/h4-7,12-13,15H,8-11H2,1-3H3,(H,26,27,28,29)
InChIKeyOPVALFYWOFHQNR-UHFFFAOYSA-N
MW491.65 g/mol
LogP4.60
Rot. Bonds7

About 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58263833) has the molecular formula C24H25N7OS2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID58263833
Molecular FormulaC24H25N7OS2
Molecular Weight491.65 g/mol
Exact Mass491.16
IUPAC Name2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCC(C)=CC(=O)c1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H25N7OS2/c1-16(2)12-20(32)17-4-6-18(7-5-17)33-24-28-21(27-23-26-15-19(14-25)34-23)13-22(29-24)31-10-8-30(3)9-11-31/h4-7,12-13,15H,8-11H2,1-3H3,(H,26,27,28,29)
InChIKeyOPVALFYWOFHQNR-UHFFFAOYSA-N
XLogP4.60
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

[3-[2-Methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 118725465
N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide
CID 122181804
1-(4-(3-(2-(Pyrimidin-2-ylamino)thiazol-5-ylthio)benzoyl)piperazin-1-yl)ethanone
CID 44413087
2-[[2-[[4-[2-(4-Fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58264048
2-[[2-[4-[2-(2-Fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58264122
2-(2,6-Difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 158140685
[2-Methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 10141163
1-[4-[2-[[4-(4-Methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone
CID 24831307
3-[2-[[4-(4-Methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
CID 24831626
N,N-dimethyl-3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
CID 24831957
2-[[6-(4-Methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263469
2-[[6-(4-Methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263505

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58263833) is 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is CC(C)=CC(=O)c1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is OPVALFYWOFHQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS2/c1-16(2)12-20(32)17-4-6-18(7-5-17)33-24-28-21(27-23-26-15-19(14-25)34-23)13-22(29-24)31-10-8-30(3)9-11-31/h4-7,12-13,15H,8-11H2,1-3H3,(H,26,27,28,29).
What are the key properties of 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 491.65 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58263833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).