6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one

C29H31ClN6OS — CID 44533022

IUPAC6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCCCC1
InChIInChI=1S/C29H31ClN6OS/c1-33(2)29-32-23-17-22(11-12-25(23)35(29)16-6-15-34-13-4-3-5-14-34)36-19-31-24-18-26(38-27(24)28(36)37)20-7-9-21(30)10-8-20/h7-12,17-19H,3-6,13-16H2,1-2H3
InChIKeyGVEBYFHRVVDNBN-UHFFFAOYSA-N
MW547.13 g/mol
LogP6.06
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 44533022) has the molecular formula C29H31ClN6OS and a molecular weight of 547.13 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID44533022
Molecular FormulaC29H31ClN6OS
Molecular Weight547.13 g/mol
Exact Mass546.20
IUPAC Name6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCCCC1
InChIInChI=1S/C29H31ClN6OS/c1-33(2)29-32-23-17-22(11-12-25(23)35(29)16-6-15-34-13-4-3-5-14-34)36-19-31-24-18-26(38-27(24)28(36)37)20-7-9-21(30)10-8-20/h7-12,17-19H,3-6,13-16H2,1-2H3
InChIKeyGVEBYFHRVVDNBN-UHFFFAOYSA-N
XLogP6.06
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.13
LogP ≤ 56.06
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;2,2,2-trifluoroacetic acid
CID 44533021
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]thieno[3,2-d]pyrimidin-4-one
CID 58696538
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-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid
CID 87914730
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696521
(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
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-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-one
CID 16718646

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 44533022) is 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one is CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCCCC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GVEBYFHRVVDNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6OS/c1-33(2)29-32-23-17-22(11-12-25(23)35(29)16-6-15-34-13-4-3-5-14-34)36-19-31-24-18-26(38-27(24)28(36)37)20-7-9-21(30)10-8-20/h7-12,17-19H,3-6,13-16H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 547.13 g/mol, XLogP of 6.06, 7 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-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 44533022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).