1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

C18H17F3N4OS — CID 75414148

IUPAC1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESOC(CNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3)C(F)(F)F
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)13(26)9-23-16-14-11-5-1-2-6-12(11)27-17(14)25-15(24-16)10-4-3-7-22-8-10/h3-4,7-8,13,26H,1-2,5-6,9H2,(H,23,24,25)
InChIKeyWBCJWCYVNYYCOT-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.97
Rot. Bonds4

About 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol (PubChem CID 75414148) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
PubChem CID75414148
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESOC(CNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3)C(F)(F)F
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)13(26)9-23-16-14-11-5-1-2-6-12(11)27-17(14)25-15(24-16)10-4-3-7-22-8-10/h3-4,7-8,13,26H,1-2,5-6,9H2,(H,23,24,25)
InChIKeyWBCJWCYVNYYCOT-UHFFFAOYSA-N
XLogP3.97
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol with MolForge

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Related Compounds

N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 7993407
N-[2-(cyclohexen-1-yl)ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963526
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133276569
N-(3-methylsulfanylpropyl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133304965
2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133325293
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30725743
10-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30226027
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133290069
N-[(1,5-dimethylpyrazol-4-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133405693
N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 17414846

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol (CID 75414148) is 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol is OC(CNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is WBCJWCYVNYYCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c19-18(20,21)13(26)9-23-16-14-11-5-1-2-6-12(11)27-17(14)25-15(24-16)10-4-3-7-22-8-10/h3-4,7-8,13,26H,1-2,5-6,9H2,(H,23,24,25).
What are the key properties of 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol?
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 394.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 75414148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).