[1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol

C11H12ClF2N3OS — CID 175958195

IUPAC[1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol
SMILESOCC1(Nc2nc(Cl)nc3c2SCC3)CC(F)(F)C1
InChIInChI=1S/C11H12ClF2N3OS/c12-9-15-6-1-2-19-7(6)8(16-9)17-10(5-18)3-11(13,14)4-10/h18H,1-5H2,(H,15,16,17)
InChIKeyDDRRAEXCTGXZLK-UHFFFAOYSA-N
MW307.75 g/mol
LogP2.35
Rot. Bonds3

About [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol

[1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol (PubChem CID 175958195) has the molecular formula C11H12ClF2N3OS and a molecular weight of 307.75 g/mol. Its IUPAC name is [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol
PubChem CID175958195
Molecular FormulaC11H12ClF2N3OS
Molecular Weight307.75 g/mol
Exact Mass307.04
IUPAC Name[1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol
SMILESOCC1(Nc2nc(Cl)nc3c2SCC3)CC(F)(F)C1
InChIInChI=1S/C11H12ClF2N3OS/c12-9-15-6-1-2-19-7(6)8(16-9)17-10(5-18)3-11(13,14)4-10/h18H,1-5H2,(H,15,16,17)
InChIKeyDDRRAEXCTGXZLK-UHFFFAOYSA-N
XLogP2.35
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol?
The IUPAC name of [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol (CID 175958195) is [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol.
What is the SMILES notation for [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol?
The canonical SMILES for [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol is OCC1(Nc2nc(Cl)nc3c2SCC3)CC(F)(F)C1.
What is the InChIKey of [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol?
The InChIKey is DDRRAEXCTGXZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2N3OS/c12-9-15-6-1-2-19-7(6)8(16-9)17-10(5-18)3-11(13,14)4-10/h18H,1-5H2,(H,15,16,17).
What are the key properties of [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol?
[1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol has a molecular weight of 307.75 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol is sourced from PubChem (CID 175958195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).