5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one

C26H27ClN6OS — CID 122183174

IUPAC5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one
SMILESCCn1c(Nc2ccc(N3CCN(C)CC3)cc2)ncc(-c2ccc(-c3cncs3)cc2Cl)c1=O
InChIInChI=1S/C26H27ClN6OS/c1-3-33-25(34)22(21-9-4-18(14-23(21)27)24-16-28-17-35-24)15-29-26(33)30-19-5-7-20(8-6-19)32-12-10-31(2)11-13-32/h4-9,14-17H,3,10-13H2,1-2H3,(H,29,30)
InChIKeyNDESJLVJOXCZGF-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.20
Rot. Bonds6

About 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one

5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one (PubChem CID 122183174) has the molecular formula C26H27ClN6OS and a molecular weight of 507.06 g/mol. Its IUPAC name is 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one
PubChem CID122183174
Molecular FormulaC26H27ClN6OS
Molecular Weight507.06 g/mol
Exact Mass506.17
IUPAC Name5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one
SMILESCCn1c(Nc2ccc(N3CCN(C)CC3)cc2)ncc(-c2ccc(-c3cncs3)cc2Cl)c1=O
InChIInChI=1S/C26H27ClN6OS/c1-3-33-25(34)22(21-9-4-18(14-23(21)27)24-16-28-17-35-24)15-29-26(33)30-19-5-7-20(8-6-19)32-12-10-31(2)11-13-32/h4-9,14-17H,3,10-13H2,1-2H3,(H,29,30)
InChIKeyNDESJLVJOXCZGF-UHFFFAOYSA-N
XLogP5.20
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Frax597
CID 70934541
N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide
CID 141479217
(2,3-Dichlorophenyl)(4-(3-(thiazol-2-ylamino)benzyl)piperazin-1-yl)methanone
CID 53320716
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-5-chlorobenzylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 44410741
N-(2-aminophenyl)-4-((5-(4-chlorophenyl)thiazol-2-ylamino)methyl)benzamide
CID 44446464
6-[2-Chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 78225571
6-[2-Chloro-4-(5-thiazolyl)phenyl]-8-ethyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-Pyrido[2,3-d]pyrimidin-7(8H)-one Hydrochloride
CID 73010919
4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide
CID 68805586
6-[2-Chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 70934076
6-[2-Chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71249726
6-[2-Chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 71251050
6-[2-Chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89474079

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one?
The IUPAC name of 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one (CID 122183174) is 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one is CCn1c(Nc2ccc(N3CCN(C)CC3)cc2)ncc(-c2ccc(-c3cncs3)cc2Cl)c1=O.
What is the InChIKey of 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one?
The InChIKey is NDESJLVJOXCZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6OS/c1-3-33-25(34)22(21-9-4-18(14-23(21)27)24-16-28-17-35-24)15-29-26(33)30-19-5-7-20(8-6-19)32-12-10-31(2)11-13-32/h4-9,14-17H,3,10-13H2,1-2H3,(H,29,30).
What are the key properties of 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one?
5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one has a molecular weight of 507.06 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 122183174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).