3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C28H27N7O2S — CID 164606257

IUPAC3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)sc3nccc(=O)n23)cc1
InChIInChI=1S/C28H27N7O2S/c1-33-15-17-34(18-16-33)21-7-5-20(6-8-21)31-27-29-13-11-23(32-27)26-25(19-3-9-22(37-2)10-4-19)35-24(36)12-14-30-28(35)38-26/h3-14H,15-18H2,1-2H3,(H,29,31,32)
InChIKeyQLMDQNDKRRSSAJ-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.38
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 164606257) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID164606257
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC Name3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)sc3nccc(=O)n23)cc1
InChIInChI=1S/C28H27N7O2S/c1-33-15-17-34(18-16-33)21-7-5-20(6-8-21)31-27-29-13-11-23(32-27)26-25(19-3-9-22(37-2)10-4-19)35-24(36)12-14-30-28(35)38-26/h3-14H,15-18H2,1-2H3,(H,29,31,32)
InChIKeyQLMDQNDKRRSSAJ-UHFFFAOYSA-N
XLogP4.38
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 164606215
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 164606237
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 53476545
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 10090332
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 164606257) is 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)sc3nccc(=O)n23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QLMDQNDKRRSSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-33-15-17-34(18-16-33)21-7-5-20(6-8-21)31-27-29-13-11-23(32-27)26-25(19-3-9-22(37-2)10-4-19)35-24(36)12-14-30-28(35)38-26/h3-14H,15-18H2,1-2H3,(H,29,31,32).
What are the key properties of 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 525.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 164606257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).