2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H27N5S — CID 120774262

IUPAC2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)CN(Cc2nc(N)c3c4c(sc3n2)CCCC4)CCC1N
InChIInChI=1S/C18H27N5S/c1-18(2)10-23(8-7-13(18)19)9-14-21-16(20)15-11-5-3-4-6-12(11)24-17(15)22-14/h13H,3-10,19H2,1-2H3,(H2,20,21,22)
InChIKeyYDBPBJAXMPWCJL-UHFFFAOYSA-N
MW345.52 g/mol
LogP2.71
Rot. Bonds2

About 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 120774262) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID120774262
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC Name2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)CN(Cc2nc(N)c3c4c(sc3n2)CCCC4)CCC1N
InChIInChI=1S/C18H27N5S/c1-18(2)10-23(8-7-13(18)19)9-14-21-16(20)15-11-5-3-4-6-12(11)24-17(15)22-14/h13H,3-10,19H2,1-2H3,(H2,20,21,22)
InChIKeyYDBPBJAXMPWCJL-UHFFFAOYSA-N
XLogP2.71
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124402
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
N-ethyl-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9280895
2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 34708214
1-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-ol
CID 60703002
2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 146048129
2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 120871384
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17454913
2-[(4-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 14639127
(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide
CID 9113279
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18141098
5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 60703001

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 120774262) is 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC1(C)CN(Cc2nc(N)c3c4c(sc3n2)CCCC4)CCC1N.
What is the InChIKey of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YDBPBJAXMPWCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-18(2)10-23(8-7-13(18)19)9-14-21-16(20)15-11-5-3-4-6-12(11)24-17(15)22-14/h13H,3-10,19H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 345.52 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 120774262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).