2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C24H25N7OS — CID 58263469

IUPAC2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC=CC(=O)Cc1ccc(Cc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H25N7OS/c1-3-19(32)12-17-4-6-18(7-5-17)13-21-27-22(29-24-26-16-20(15-25)33-24)14-23(28-21)31-10-8-30(2)9-11-31/h3-7,14,16H,1,8-13H2,2H3,(H,26,27,28,29)
InChIKeyMPIOSBPGIBEIEE-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.19
Rot. Bonds8

About 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58263469) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID58263469
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC Name2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC=CC(=O)Cc1ccc(Cc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H25N7OS/c1-3-19(32)12-17-4-6-18(7-5-17)13-21-27-22(29-24-26-16-20(15-25)33-24)14-23(28-21)31-10-8-30(2)9-11-31/h3-7,14,16H,1,8-13H2,2H3,(H,26,27,28,29)
InChIKeyMPIOSBPGIBEIEE-UHFFFAOYSA-N
XLogP3.19
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 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) is 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C=CC(=O)Cc1ccc(Cc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is MPIOSBPGIBEIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-3-19(32)12-17-4-6-18(7-5-17)13-21-27-22(29-24-26-16-20(15-25)33-24)14-23(28-21)31-10-8-30(2)9-11-31/h3-7,14,16H,1,8-13H2,2H3,(H,26,27,28,29).
What are the key properties of 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 459.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58263469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).