2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

C19H22ClF3N4OS — CID 18511119

IUPAC2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCN1CCC(c2ncc3[nH]c(-c4ccc(SC(F)(F)F)cc4)cc3n2)CC1.Cl.O
InChIInChI=1S/C19H19F3N4S.ClH.H2O/c1-26-8-6-13(7-9-26)18-23-11-17-16(25-18)10-15(24-17)12-2-4-14(5-3-12)27-19(20,21)22;;/h2-5,10-11,13,24H,6-9H2,1H3;1H;1H2
InChIKeySETJSKSDPNIEKC-UHFFFAOYSA-N
MW446.93 g/mol
LogP4.64
Rot. Bonds3

About 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (PubChem CID 18511119) has the molecular formula C19H22ClF3N4OS and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
PubChem CID18511119
Molecular FormulaC19H22ClF3N4OS
Molecular Weight446.93 g/mol
Exact Mass446.12
IUPAC Name2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCN1CCC(c2ncc3[nH]c(-c4ccc(SC(F)(F)F)cc4)cc3n2)CC1.Cl.O
InChIInChI=1S/C19H19F3N4S.ClH.H2O/c1-26-8-6-13(7-9-26)18-23-11-17-16(25-18)10-15(24-17)12-2-4-14(5-3-12)27-19(20,21)22;;/h2-5,10-11,13,24H,6-9H2,1H3;1H;1H2
InChIKeySETJSKSDPNIEKC-UHFFFAOYSA-N
XLogP4.64
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
CID 18511243
[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate
CID 18511152
6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511256
1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
CID 142009434
6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511193
2-(1-methylpiperidin-4-yl)-6-(pyrrolidin-1-ylmethyl)quinazoline
CID 174284496
2-(1-ethylpiperidin-4-yl)-6-(3-fluorophenyl)quinazoline
CID 141144096
2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 21258108
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
2-(1-methylpiperidin-4-yl)quinazoline-4,7-diamine
CID 175549306
5-(4-chlorophenyl)-2-(1-methylpiperidin-4-yl)pyrimidine;dioxoplatinum
CID 161025882
2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 72698299

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (CID 18511119) is 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is CN1CCC(c2ncc3[nH]c(-c4ccc(SC(F)(F)F)cc4)cc3n2)CC1.Cl.O.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is SETJSKSDPNIEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4S.ClH.H2O/c1-26-8-6-13(7-9-26)18-23-11-17-16(25-18)10-15(24-17)12-2-4-14(5-3-12)27-19(20,21)22;;/h2-5,10-11,13,24H,6-9H2,1H3;1H;1H2.
What are the key properties of 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 446.93 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-6-[4-(trifluoromethylsulfanyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 18511119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).