7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine

C28H30N4O2S — CID 122648745

IUPAC7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCOc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C28H30N4O2S/c1-3-33-23-7-5-4-6-21(23)25-17(2)35-24-16-30-28(32-26(24)25)31-22-9-8-19(18-10-13-29-14-11-18)20-12-15-34-27(20)22/h4-9,16,18,29H,3,10-15H2,1-2H3,(H,30,31,32)
InChIKeyBWKRKDXNPJCKJU-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.21
Rot. Bonds6

About 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine

7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 122648745) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID122648745
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCOc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C28H30N4O2S/c1-3-33-23-7-5-4-6-21(23)25-17(2)35-24-16-30-28(32-26(24)25)31-22-9-8-19(18-10-13-29-14-11-18)20-12-15-34-27(20)22/h4-9,16,18,29H,3,10-15H2,1-2H3,(H,30,31,32)
InChIKeyBWKRKDXNPJCKJU-UHFFFAOYSA-N
XLogP6.21
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine (CID 122648745) is 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine is CCOc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is BWKRKDXNPJCKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-3-33-23-7-5-4-6-21(23)25-17(2)35-24-16-30-28(32-26(24)25)31-22-9-8-19(18-10-13-29-14-11-18)20-12-15-34-27(20)22/h4-9,16,18,29H,3,10-15H2,1-2H3,(H,30,31,32).
What are the key properties of 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine?
7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 486.64 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 122648745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).