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

C21H17ClN4O2S — CID 18460235

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccccn3)nc(NCCc3ccc4c(c3)OCO4)c2c1Cl
InChIInChI=1S/C21H17ClN4O2S/c1-12-18(22)17-20(24-9-7-13-5-6-15-16(10-13)28-11-27-15)25-19(26-21(17)29-12)14-4-2-3-8-23-14/h2-6,8,10H,7,9,11H2,1H3,(H,24,25,26)
InChIKeyFMLMHLUDKVENIX-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.10
Rot. Bonds5

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460235) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460235
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccccn3)nc(NCCc3ccc4c(c3)OCO4)c2c1Cl
InChIInChI=1S/C21H17ClN4O2S/c1-12-18(22)17-20(24-9-7-13-5-6-15-16(10-13)28-11-27-15)25-19(26-21(17)29-12)14-4-2-3-8-23-14/h2-6,8,10H,7,9,11H2,1H3,(H,24,25,26)
InChIKeyFMLMHLUDKVENIX-UHFFFAOYSA-N
XLogP5.10
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460066
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460090
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686938
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460065
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686800
N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686833
4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289453
4-chloro-5,6-dimethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;N-[(3,4-dichlorophenyl)methyl]-5,6-dimethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 158776014
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
5,6-dimethyl-N-(2-phenylethyl)-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460352
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460269

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460235) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-c3ccccn3)nc(NCCc3ccc4c(c3)OCO4)c2c1Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FMLMHLUDKVENIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-12-18(22)17-20(24-9-7-13-5-6-15-16(10-13)28-11-27-15)25-19(26-21(17)29-12)14-4-2-3-8-23-14/h2-6,8,10H,7,9,11H2,1H3,(H,24,25,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 424.91 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).