(S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol

C16H14F2N4OS — CID 172542490

IUPAC(S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol
SMILESNc1c([C@@H](O)C2CC(F)(F)C2)sc2nc(-c3cncnc3)ccc12
InChIInChI=1S/C16H14F2N4OS/c17-16(18)3-8(4-16)13(23)14-12(19)10-1-2-11(22-15(10)24-14)9-5-20-7-21-6-9/h1-2,5-8,13,23H,3-4,19H2/t13-/m0/s1
InChIKeyNECGASGQTIGFJA-ZDUSSCGKSA-N
MW348.38 g/mol
LogP3.41
Rot. Bonds3

About (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol

(S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol (PubChem CID 172542490) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol.

Molecular Properties

Compound Name(S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol
PubChem CID172542490
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name(S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol
SMILESNc1c([C@@H](O)C2CC(F)(F)C2)sc2nc(-c3cncnc3)ccc12
InChIInChI=1S/C16H14F2N4OS/c17-16(18)3-8(4-16)13(23)14-12(19)10-1-2-11(22-15(10)24-14)9-5-20-7-21-6-9/h1-2,5-8,13,23H,3-4,19H2/t13-/m0/s1
InChIKeyNECGASGQTIGFJA-ZDUSSCGKSA-N
XLogP3.41
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol?
The IUPAC name of (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol (CID 172542490) is (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol.
What is the SMILES notation for (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol?
The canonical SMILES for (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol is Nc1c([C@@H](O)C2CC(F)(F)C2)sc2nc(-c3cncnc3)ccc12.
What is the InChIKey of (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol?
The InChIKey is NECGASGQTIGFJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14F2N4OS/c17-16(18)3-8(4-16)13(23)14-12(19)10-1-2-11(22-15(10)24-14)9-5-20-7-21-6-9/h1-2,5-8,13,23H,3-4,19H2/t13-/m0/s1.
What are the key properties of (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol?
(S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol has a molecular weight of 348.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol is sourced from PubChem (CID 172542490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).