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

C23H24N4OS — CID 130342027

IUPAC3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(NC2N=CNc3cc(-c4ccc(CN5CCCC5)cc4)sc32)c1
InChIInChI=1S/C23H24N4OS/c28-19-5-3-4-18(12-19)26-23-22-20(24-15-25-23)13-21(29-22)17-8-6-16(7-9-17)14-27-10-1-2-11-27/h3-9,12-13,15,23,26,28H,1-2,10-11,14H2,(H,24,25)
InChIKeyBZRFANGNSVXIIW-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.28
Rot. Bonds5

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

3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol (PubChem CID 130342027) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
PubChem CID130342027
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(NC2N=CNc3cc(-c4ccc(CN5CCCC5)cc4)sc32)c1
InChIInChI=1S/C23H24N4OS/c28-19-5-3-4-18(12-19)26-23-22-20(24-15-25-23)13-21(29-22)17-8-6-16(7-9-17)14-27-10-1-2-11-27/h3-9,12-13,15,23,26,28H,1-2,10-11,14H2,(H,24,25)
InChIKeyBZRFANGNSVXIIW-UHFFFAOYSA-N
XLogP5.28
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol (CID 130342027) is 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol is Oc1cccc(NC2N=CNc3cc(-c4ccc(CN5CCCC5)cc4)sc32)c1.
What is the InChIKey of 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is BZRFANGNSVXIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c28-19-5-3-4-18(12-19)26-23-22-20(24-15-25-23)13-21(29-22)17-8-6-16(7-9-17)14-27-10-1-2-11-27/h3-9,12-13,15,23,26,28H,1-2,10-11,14H2,(H,24,25).
What are the key properties of 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 404.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 130342027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).