2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol

C11H15ClFN3O2S — CID 59708438

IUPAC2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol
SMILESCC(C)(F)C(CO)Nc1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C11H15ClFN3O2S/c1-11(2,13)7(5-17)15-9-8-6(3-4-19(8)18)14-10(12)16-9/h7,17H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyHXYMWPJQVCXIEV-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.31
Rot. Bonds4

About 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol

2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol (PubChem CID 59708438) has the molecular formula C11H15ClFN3O2S and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol
PubChem CID59708438
Molecular FormulaC11H15ClFN3O2S
Molecular Weight307.78 g/mol
Exact Mass307.06
IUPAC Name2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol
SMILESCC(C)(F)C(CO)Nc1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C11H15ClFN3O2S/c1-11(2,13)7(5-17)15-9-8-6(3-4-19(8)18)14-10(12)16-9/h7,17H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyHXYMWPJQVCXIEV-UHFFFAOYSA-N
XLogP1.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol with MolForge

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Related Compounds

1-[(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-cyclobutanemethanol
CID 71529246
US11299497, Example 23
CID 164607273
US11299497, Example 24
CID 164607274
2-Chloro-N-(tetrahydro-2H-pyran-4-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 59708411
(R)-2-Chloro-4-((tetrahydro-2H-pyran-4-yl)amino)-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 134959598
2-[(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol
CID 59708469
[1-[[2-[4-[(1Z,3E,5Z)-2,4-difluorohepta-1,3,5-trienyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 88892994
(2-Chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium
CID 143791649
(4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol
CID 143791979
2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 143795807
[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol
CID 170565076
[1-[(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol
CID 175958195

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol?
The IUPAC name of 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol (CID 59708438) is 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol?
The canonical SMILES for 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol is CC(C)(F)C(CO)Nc1nc(Cl)nc2c1S(=O)CC2.
What is the InChIKey of 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol?
The InChIKey is HXYMWPJQVCXIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O2S/c1-11(2,13)7(5-17)15-9-8-6(3-4-19(8)18)14-10(12)16-9/h7,17H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol?
2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol has a molecular weight of 307.78 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol is sourced from PubChem (CID 59708438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).