[4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol

C25H23FN4OS — CID 25160520

IUPAC[4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3ccc(CO)cc3)sc12
InChIInChI=1S/C25H23FN4OS/c1-14-3-8-19(26)23-22(14)18(15(2)30-23)9-10-27-25-24-20(28-13-29-25)11-21(32-24)17-6-4-16(12-31)5-7-17/h3-8,11,13,30-31H,9-10,12H2,1-2H3,(H,27,28,29)
InChIKeyAFZCMRWMEBQRIW-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.74
Rot. Bonds6

About [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol

[4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol (PubChem CID 25160520) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol
PubChem CID25160520
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name[4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3ccc(CO)cc3)sc12
InChIInChI=1S/C25H23FN4OS/c1-14-3-8-19(26)23-22(14)18(15(2)30-23)9-10-27-25-24-20(28-13-29-25)11-21(32-24)17-6-4-16(12-31)5-7-17/h3-8,11,13,30-31H,9-10,12H2,1-2H3,(H,27,28,29)
InChIKeyAFZCMRWMEBQRIW-UHFFFAOYSA-N
XLogP5.74
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol?
The IUPAC name of [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol (CID 25160520) is [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol.
What is the SMILES notation for [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol?
The canonical SMILES for [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol is Cc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3ccc(CO)cc3)sc12.
What is the InChIKey of [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol?
The InChIKey is AFZCMRWMEBQRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-14-3-8-19(26)23-22(14)18(15(2)30-23)9-10-27-25-24-20(28-13-29-25)11-21(32-24)17-6-4-16(12-31)5-7-17/h3-8,11,13,30-31H,9-10,12H2,1-2H3,(H,27,28,29).
What are the key properties of [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol?
[4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol has a molecular weight of 446.55 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanol is sourced from PubChem (CID 25160520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).