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

C22H20N4O2S — CID 18460065

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccncc3)nc(NCCc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C22H20N4O2S/c1-13-14(2)29-22-19(13)21(25-20(26-22)16-6-8-23-9-7-16)24-10-5-15-3-4-17-18(11-15)28-12-27-17/h3-4,6-9,11H,5,10,12H2,1-2H3,(H,24,25,26)
InChIKeyXZUYWSHVCWIVKT-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.75
Rot. Bonds5

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460065) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460065
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccncc3)nc(NCCc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C22H20N4O2S/c1-13-14(2)29-22-19(13)21(25-20(26-22)16-6-8-23-9-7-16)24-10-5-15-3-4-17-18(11-15)28-12-27-17/h3-4,6-9,11H,5,10,12H2,1-2H3,(H,24,25,26)
InChIKeyXZUYWSHVCWIVKT-UHFFFAOYSA-N
XLogP4.75
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460235
5,6-dimethyl-N-(2-methylpropyl)-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 123514867
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
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
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460066
5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460299
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-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
5,6-dimethyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 60902999
6-methyl-N-(2-phenylethyl)-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460517
N-(1,3-benzodioxol-5-yl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965456

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460065) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-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-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-c3ccncc3)nc(NCCc3ccc4c(c3)OCO4)c2c1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XZUYWSHVCWIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-14(2)29-22-19(13)21(25-20(26-22)16-6-8-23-9-7-16)24-10-5-15-3-4-17-18(11-15)28-12-27-17/h3-4,6-9,11H,5,10,12H2,1-2H3,(H,24,25,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 404.50 g/mol, XLogP of 4.75, 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]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).