N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine

C21H18N4O2S — CID 18686800

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccc4c(c3)OCCO4)nc(-c3ccccn3)nc2s1
InChIInChI=1S/C21H18N4O2S/c1-13-10-15-19(23-12-14-5-6-17-18(11-14)27-9-8-26-17)24-20(25-21(15)28-13)16-4-2-3-7-22-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,25)
InChIKeyZTSZVDHZANEKCJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.45
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18686800) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18686800
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccc4c(c3)OCCO4)nc(-c3ccccn3)nc2s1
InChIInChI=1S/C21H18N4O2S/c1-13-10-15-19(23-12-14-5-6-17-18(11-14)27-9-8-26-17)24-20(25-21(15)28-13)16-4-2-3-7-22-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,25)
InChIKeyZTSZVDHZANEKCJ-UHFFFAOYSA-N
XLogP4.45
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 18686800) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCc3ccc4c(c3)OCCO4)nc(-c3ccccn3)nc2s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZTSZVDHZANEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-10-15-19(23-12-14-5-6-17-18(11-14)27-9-8-26-17)24-20(25-21(15)28-13)16-4-2-3-7-22-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 390.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).