(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

C19H25N5OS — CID 35572316

IUPAC(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H25N5OS/c1-4-13(10-25)20-17-16-14-7-5-6-8-15(14)26-18(16)22-19(21-17)24-12(3)9-11(2)23-24/h9,13,25H,4-8,10H2,1-3H3,(H,20,21,22)/t13-/m1/s1
InChIKeyUJQMUHDNYPXODX-CYBMUJFWSA-N
MW371.51 g/mol
LogP3.56
Rot. Bonds5

About (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 35572316) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID35572316
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H25N5OS/c1-4-13(10-25)20-17-16-14-7-5-6-8-15(14)26-18(16)22-19(21-17)24-12(3)9-11(2)23-24/h9,13,25H,4-8,10H2,1-3H3,(H,20,21,22)/t13-/m1/s1
InChIKeyUJQMUHDNYPXODX-CYBMUJFWSA-N
XLogP3.56
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N,N-diethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3536363
2-(3,5-dimethylpyrazol-1-yl)-N-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3273030
(2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 2489106
2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium
CID 7730867
ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134158151
1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 134158125
2-(3,5-dimethylpyrazol-1-yl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 168868709
4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine
CID 3852045
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 7174868
N-cyclohexyl-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2019811
N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4972171
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (CID 35572316) is (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3.
What is the InChIKey of (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is UJQMUHDNYPXODX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-4-13(10-25)20-17-16-14-7-5-6-8-15(14)26-18(16)22-19(21-17)24-12(3)9-11(2)23-24/h9,13,25H,4-8,10H2,1-3H3,(H,20,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 371.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 35572316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).