2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

C21H26F2N4OS — CID 71667049

IUPAC2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCC3)N1CCC(F)(F)CC1
InChIInChI=1S/C21H26F2N4OS/c22-21(23)7-9-27(10-8-21)17(28)11-16-25-19(24-12-13-5-6-13)18-14-3-1-2-4-15(14)29-20(18)26-16/h13H,1-12H2,(H,24,25,26)
InChIKeyAWODIIUSMLUYEG-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 71667049) has the molecular formula C21H26F2N4OS and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
PubChem CID71667049
Molecular FormulaC21H26F2N4OS
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCC3)N1CCC(F)(F)CC1
InChIInChI=1S/C21H26F2N4OS/c22-21(23)7-9-27(10-8-21)17(28)11-16-25-19(24-12-13-5-6-13)18-14-3-1-2-4-15(14)29-20(18)26-16/h13H,1-12H2,(H,24,25,26)
InChIKeyAWODIIUSMLUYEG-UHFFFAOYSA-N
XLogP4.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,7-Dimethyl-4-(piperazin-1-yl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
CID 3207225
2-[(2-Cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1435159
2-Methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine
CID 2047262
2-Methyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2047299
2-[[4-(ethylamino)-7-methyl-6,8-dihydro-5H-pyrido[4,5]thieno[1,2-c]pyrimidin-2-yl]sulfanyl]acetamide
CID 2817154
2-[(4-amino-7-methyl-6,8-dihydro-5H-pyrido[4,5]thieno[1,2-c]pyrimidin-2-yl)thio]-1-(4-methylpiperidino)ethanone
CID 664513
1-[5,6-Dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 2548148
1-[4-(2,7-Dimethyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-piperazin-1-yl]-ethanone
CID 3151613
2-Chloro-1-[4-(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 3192987
4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3193147
4-(2-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-piperazine-1-carbothioic acid (3-methoxy-propyl)-amide
CID 3193148
1-[4-(2-Tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-chloroethanone
CID 3197480

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (CID 71667049) is 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is O=C(Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCC3)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The InChIKey is AWODIIUSMLUYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4OS/c22-21(23)7-9-27(10-8-21)17(28)11-16-25-19(24-12-13-5-6-13)18-14-3-1-2-4-15(14)29-20(18)26-16/h13H,1-12H2,(H,24,25,26).
What are the key properties of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 420.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 71667049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).