4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C27H22F3N5OS — CID 147762168

IUPAC4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C27H22F3N5OS/c28-27(29,30)19-3-1-2-15(8-19)11-32-25(36)16-5-7-21-22(10-16)37-26-23(21)24(33-14-34-26)35-20-6-4-17-12-31-13-18(17)9-20/h1-4,6,8-9,13-14,16H,5,7,10-12H2,(H,32,36)(H,33,34,35)
InChIKeyHEHDEYFTXDXOJW-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.81
Rot. Bonds5

About 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 147762168) has the molecular formula C27H22F3N5OS and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID147762168
Molecular FormulaC27H22F3N5OS
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C27H22F3N5OS/c28-27(29,30)19-3-1-2-15(8-19)11-32-25(36)16-5-7-21-22(10-16)37-26-23(21)24(33-14-34-26)35-20-6-4-17-12-31-13-18(17)9-20/h1-4,6,8-9,13-14,16H,5,7,10-12H2,(H,32,36)(H,33,34,35)
InChIKeyHEHDEYFTXDXOJW-UHFFFAOYSA-N
XLogP5.81
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-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
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-benzylurea
CID 6539981
Thienopyrimidine deriv. 24
CID 6540001
Thienopyrimidine deriv. 26
CID 6540003
Thienopyrimidine deriv. 28
CID 6540005
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 80
CID 6540013
Thienopyrimidine deriv. 81
CID 6540014
Thienopyrimidine deriv. 82
CID 6540015
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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 147762168) is 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.
What is the InChIKey of 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is HEHDEYFTXDXOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5OS/c28-27(29,30)19-3-1-2-15(8-19)11-32-25(36)16-5-7-21-22(10-16)37-26-23(21)24(33-14-34-26)35-20-6-4-17-12-31-13-18(17)9-20/h1-4,6,8-9,13-14,16H,5,7,10-12H2,(H,32,36)(H,33,34,35).
What are the key properties of 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-isoindol-5-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 147762168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).