6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one

C28H29ClN6OS — CID 58696538

IUPAC6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCN(C)CC1
InChIInChI=1S/C28H29ClN6OS/c1-19-31-23-16-22(8-9-25(23)34(19)11-3-10-33-14-12-32(2)13-15-33)35-18-30-24-17-26(37-27(24)28(35)36)20-4-6-21(29)7-5-20/h4-9,16-18H,3,10-15H2,1-2H3
InChIKeyORWSRPSNRALRHA-UHFFFAOYSA-N
MW533.10 g/mol
LogP5.06
Rot. Bonds6

About 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 58696538) has the molecular formula C28H29ClN6OS and a molecular weight of 533.10 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID58696538
Molecular FormulaC28H29ClN6OS
Molecular Weight533.10 g/mol
Exact Mass532.18
IUPAC Name6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCN(C)CC1
InChIInChI=1S/C28H29ClN6OS/c1-19-31-23-16-22(8-9-25(23)34(19)11-3-10-33-14-12-32(2)13-15-33)35-18-30-24-17-26(37-27(24)28(35)36)20-4-6-21(29)7-5-20/h4-9,16-18H,3,10-15H2,1-2H3
InChIKeyORWSRPSNRALRHA-UHFFFAOYSA-N
XLogP5.06
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 44533022
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 44533016
[6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate
CID 140505340
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 44533021
6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate
CID 58696515
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696521
3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 70983515
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790
6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 142235367
(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 11994783
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 58696538) is 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one is Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCN(C)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ORWSRPSNRALRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6OS/c1-19-31-23-16-22(8-9-25(23)34(19)11-3-10-33-14-12-32(2)13-15-33)35-18-30-24-17-26(37-27(24)28(35)36)20-4-6-21(29)7-5-20/h4-9,16-18H,3,10-15H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 533.10 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58696538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).