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

C24H25N7OS4 — CID 58263542

IUPAC2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(CC(=O)C4CCSS4)cc3)n2)CC1
InChIInChI=1S/C24H25N7OS4/c1-30-7-9-31(10-8-30)22-13-21(27-23-26-15-18(14-25)35-23)28-24(29-22)34-17-4-2-16(3-5-17)12-19(32)20-6-11-33-36-20/h2-5,13,15,20H,6-12H2,1H3,(H,26,27,28,29)
InChIKeyUPEMOHKHNZLUQV-UHFFFAOYSA-N
MW555.78 g/mol
LogP4.72
Rot. Bonds8

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

2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58263542) has the molecular formula C24H25N7OS4 and a molecular weight of 555.78 g/mol. Its IUPAC name is 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID58263542
Molecular FormulaC24H25N7OS4
Molecular Weight555.78 g/mol
Exact Mass555.10
IUPAC Name2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(CC(=O)C4CCSS4)cc3)n2)CC1
InChIInChI=1S/C24H25N7OS4/c1-30-7-9-31(10-8-30)22-13-21(27-23-26-15-18(14-25)35-23)28-24(29-22)34-17-4-2-16(3-5-17)12-19(32)20-6-11-33-36-20/h2-5,13,15,20H,6-12H2,1H3,(H,26,27,28,29)
InChIKeyUPEMOHKHNZLUQV-UHFFFAOYSA-N
XLogP4.72
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58263542) is 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]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-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(CC(=O)C4CCSS4)cc3)n2)CC1.
What is the InChIKey of 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is UPEMOHKHNZLUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS4/c1-30-7-9-31(10-8-30)22-13-21(27-23-26-15-18(14-25)35-23)28-24(29-22)34-17-4-2-16(3-5-17)12-19(32)20-6-11-33-36-20/h2-5,13,15,20H,6-12H2,1H3,(H,26,27,28,29).
What are the key properties of 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 555.78 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58263542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).