N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine

C20H19N5O2S — CID 18460029

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3cccn3)nc(NCCc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C20H19N5O2S/c1-12-13(2)28-19-17(12)18(23-20(24-19)25-9-3-7-22-25)21-8-6-14-4-5-15-16(10-14)27-11-26-15/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,21,23,24)
InChIKeyLMHKBPLNPGIHIK-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.88
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460029) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460029
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3cccn3)nc(NCCc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C20H19N5O2S/c1-12-13(2)28-19-17(12)18(23-20(24-19)25-9-3-7-22-25)21-8-6-14-4-5-15-16(10-14)27-11-26-15/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,21,23,24)
InChIKeyLMHKBPLNPGIHIK-UHFFFAOYSA-N
XLogP3.88
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 9196193
Ret-IN-3
CID 146018674
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648
3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24866033
N-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 24994207
4-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-5-phenylthieno[2,3-d]pyrimidine
CID 9633383
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamide
CID 15944861
5-(1,3-Benzodioxol-5-yl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 44142141
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522310
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70689068

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460029) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-n3cccn3)nc(NCCc3ccc4c(c3)OCO4)c2c1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is LMHKBPLNPGIHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-13(2)28-19-17(12)18(23-20(24-19)25-9-3-7-22-25)21-8-6-14-4-5-15-16(10-14)27-11-26-15/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,21,23,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 393.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).