[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol

C21H18FN3OS — CID 127027086

IUPAC[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
SMILESC[C@@H](Nc1ncnc2sc(-c3ccc(CO)cc3F)cc12)c1ccccc1
InChIInChI=1S/C21H18FN3OS/c1-13(15-5-3-2-4-6-15)25-20-17-10-19(27-21(17)24-12-23-20)16-8-7-14(11-26)9-18(16)22/h2-10,12-13,26H,11H2,1H3,(H,23,24,25)/t13-/m1/s1
InChIKeyQVBAQXYZVJTSLC-CYBMUJFWSA-N
MW379.46 g/mol
LogP5.16
Rot. Bonds5

About [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol

[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol (PubChem CID 127027086) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
PubChem CID127027086
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
SMILESC[C@@H](Nc1ncnc2sc(-c3ccc(CO)cc3F)cc12)c1ccccc1
InChIInChI=1S/C21H18FN3OS/c1-13(15-5-3-2-4-6-15)25-20-17-10-19(27-21(17)24-12-23-20)16-8-7-14(11-26)9-18(16)22/h2-10,12-13,26H,11H2,1H3,(H,23,24,25)/t13-/m1/s1
InChIKeyQVBAQXYZVJTSLC-CYBMUJFWSA-N
XLogP5.16
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The IUPAC name of [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol (CID 127027086) is [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol.
What is the SMILES notation for [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The canonical SMILES for [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol is C[C@@H](Nc1ncnc2sc(-c3ccc(CO)cc3F)cc12)c1ccccc1.
What is the InChIKey of [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The InChIKey is QVBAQXYZVJTSLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-13(15-5-3-2-4-6-15)25-20-17-10-19(27-21(17)24-12-23-20)16-8-7-14(11-26)9-18(16)22/h2-10,12-13,26H,11H2,1H3,(H,23,24,25)/t13-/m1/s1.
What are the key properties of [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol?
[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol has a molecular weight of 379.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol is sourced from PubChem (CID 127027086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).