3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol

C24H26N4OS — CID 130341706

IUPAC3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(NC2=NCNc3cc(-c4cccc(CCN5CCCC5)c4)sc32)c1
InChIInChI=1S/C24H26N4OS/c29-20-8-4-7-19(14-20)27-24-23-21(25-16-26-24)15-22(30-23)18-6-3-5-17(13-18)9-12-28-10-1-2-11-28/h3-8,13-15,25,29H,1-2,9-12,16H2,(H,26,27)
InChIKeyROHQJLPYCLQWRC-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.00
Rot. Bonds5

About 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol

3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol (PubChem CID 130341706) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
PubChem CID130341706
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(NC2=NCNc3cc(-c4cccc(CCN5CCCC5)c4)sc32)c1
InChIInChI=1S/C24H26N4OS/c29-20-8-4-7-19(14-20)27-24-23-21(25-16-26-24)15-22(30-23)18-6-3-5-17(13-18)9-12-28-10-1-2-11-28/h3-8,13-15,25,29H,1-2,9-12,16H2,(H,26,27)
InChIKeyROHQJLPYCLQWRC-UHFFFAOYSA-N
XLogP5.00
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol (CID 130341706) is 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol is Oc1cccc(NC2=NCNc3cc(-c4cccc(CCN5CCCC5)c4)sc32)c1.
What is the InChIKey of 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is ROHQJLPYCLQWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c29-20-8-4-7-19(14-20)27-24-23-21(25-16-26-24)15-22(30-23)18-6-3-5-17(13-18)9-12-28-10-1-2-11-28/h3-8,13-15,25,29H,1-2,9-12,16H2,(H,26,27).
What are the key properties of 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 418.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(2-pyrrolidin-1-ylethyl)phenyl]-1,2-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 130341706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).