4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C27H32F3N5OS — CID 123725692

IUPAC4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)CCC(F)(F)F)C4)c(N2CCCC2)cc1C
InChIInChI=1S/C27H32F3N5OS/c1-16-12-20(21(13-17(16)2)35-9-4-5-10-35)33-24-23-19-7-6-18(14-22(19)37-25(23)32-15-31-24)26(36)34(3)11-8-27(28,29)30/h12-13,15,18H,4-11,14H2,1-3H3,(H,31,32,33)
InChIKeyFRZMBYHNCHPDOB-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.17
Rot. Bonds6

About 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123725692) has the molecular formula C27H32F3N5OS and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID123725692
Molecular FormulaC27H32F3N5OS
Molecular Weight531.65 g/mol
Exact Mass531.23
IUPAC Name4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)CCC(F)(F)F)C4)c(N2CCCC2)cc1C
InChIInChI=1S/C27H32F3N5OS/c1-16-12-20(21(13-17(16)2)35-9-4-5-10-35)33-24-23-19-7-6-18(14-22(19)37-25(23)32-15-31-24)26(36)34(3)11-8-27(28,29)30/h12-13,15,18H,4-11,14H2,1-3H3,(H,31,32,33)
InChIKeyFRZMBYHNCHPDOB-UHFFFAOYSA-N
XLogP6.17
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 24
CID 6540001
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 60
CID 6540010
Thienopyrimidine deriv. 95
CID 6540028
5-{1-[(2,5-difluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}thieno[2,3-d]pyrimidin-4-amine
CID 53467177
Thienopyrimidine deriv. 53
CID 6540008
N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide
CID 71451677
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 2545933
N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014445
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014527

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123725692) is 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is Cc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)CCC(F)(F)F)C4)c(N2CCCC2)cc1C.
What is the InChIKey of 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is FRZMBYHNCHPDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5OS/c1-16-12-20(21(13-17(16)2)35-9-4-5-10-35)33-24-23-19-7-6-18(14-22(19)37-25(23)32-15-31-24)26(36)34(3)11-8-27(28,29)30/h12-13,15,18H,4-11,14H2,1-3H3,(H,31,32,33).
What are the key properties of 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-2-pyrrolidin-1-ylanilino)-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123725692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).