3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

C18H18N6S2 — CID 25337131

IUPAC3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)c(C#N)c1C
InChIInChI=1S/C18H18N6S2/c1-8-4-5-11-13(6-8)25-17-14(11)15(20)21-18(22-17)26-16-12(7-19)9(2)10(3)23-24-16/h8H,4-6H2,1-3H3,(H2,20,21,22)/t8-/m1/s1
InChIKeyRKYBDVLNEJCJON-MRVPVSSYSA-N
MW382.52 g/mol
LogP3.83
Rot. Bonds2

About 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 25337131) has the molecular formula C18H18N6S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID25337131
Molecular FormulaC18H18N6S2
Molecular Weight382.52 g/mol
Exact Mass382.10
IUPAC Name3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)c(C#N)c1C
InChIInChI=1S/C18H18N6S2/c1-8-4-5-11-13(6-8)25-17-14(11)15(20)21-18(22-17)26-16-12(7-19)9(2)10(3)23-24-16/h8H,4-6H2,1-3H3,(H2,20,21,22)/t8-/m1/s1
InChIKeyRKYBDVLNEJCJON-MRVPVSSYSA-N
XLogP3.83
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-methyl-2-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2909486
(2R)-1-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propan-2-ol
CID 709947
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile
CID 30825393
(6S)-2-ethylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7338372
2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
CID 38917336
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 18080862
(7S)-2-[(1R)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 36982021
6-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3738335
(7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)urea
CID 23986941

Frequently Asked Questions

What is the IUPAC name of 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (CID 25337131) is 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Sc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)c(C#N)c1C.
What is the InChIKey of 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is RKYBDVLNEJCJON-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H18N6S2/c1-8-4-5-11-13(6-8)25-17-14(11)15(20)21-18(22-17)26-16-12(7-19)9(2)10(3)23-24-16/h8H,4-6H2,1-3H3,(H2,20,21,22)/t8-/m1/s1.
What are the key properties of 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 382.52 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 25337131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).