6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

C19H16ClN5O2S — CID 18460293

IUPAC6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCc2ccc3c(c2)OCCO3)c2cc(Cl)sc2n1
InChIInChI=1S/C19H16ClN5O2S/c1-11-21-4-5-25(11)19-23-17(13-9-16(20)28-18(13)24-19)22-10-12-2-3-14-15(8-12)27-7-6-26-14/h2-5,8-9H,6-7,10H2,1H3,(H,22,23,24)
InChIKeyGTHAWKZMGFHQOB-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.22
Rot. Bonds4

About 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460293) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460293
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCc2ccc3c(c2)OCCO3)c2cc(Cl)sc2n1
InChIInChI=1S/C19H16ClN5O2S/c1-11-21-4-5-25(11)19-23-17(13-9-16(20)28-18(13)24-19)22-10-12-2-3-14-15(8-12)27-7-6-26-14/h2-5,8-9H,6-7,10H2,1H3,(H,22,23,24)
InChIKeyGTHAWKZMGFHQOB-UHFFFAOYSA-N
XLogP4.22
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (CID 18460293) is 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1nccn1-c1nc(NCc2ccc3c(c2)OCCO3)c2cc(Cl)sc2n1.
What is the InChIKey of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is GTHAWKZMGFHQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-11-21-4-5-25(11)19-23-17(13-9-16(20)28-18(13)24-19)22-10-12-2-3-14-15(8-12)27-7-6-26-14/h2-5,8-9H,6-7,10H2,1H3,(H,22,23,24).
What are the key properties of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 413.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).