3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride

C24H24Cl3FN4O3S — CID 138610321

IUPAC3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CCNC[C@H]1F.Cl.Cl
InChIInChI=1S/C24H22ClFN4O3S.2ClH/c1-11-4-12(25)5-16(21(11)33-19-2-3-27-8-17(19)26)20-22-18(28-10-29-20)6-13(34-22)9-30-23(31)14-7-15(14)24(30)32;;/h4-6,10,14-15,17,19,27H,2-3,7-9H2,1H3;2*1H/t14?,15?,17-,19-;;/m1../s1
InChIKeyUWFNALVIVMRIOL-QKTFVLTHSA-N
MW573.91 g/mol
LogP4.75
Rot. Bonds5

About 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride

3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride (PubChem CID 138610321) has the molecular formula C24H24Cl3FN4O3S and a molecular weight of 573.91 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
PubChem CID138610321
Molecular FormulaC24H24Cl3FN4O3S
Molecular Weight573.91 g/mol
Exact Mass572.06
IUPAC Name3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CCNC[C@H]1F.Cl.Cl
InChIInChI=1S/C24H22ClFN4O3S.2ClH/c1-11-4-12(25)5-16(21(11)33-19-2-3-27-8-17(19)26)20-22-18(28-10-29-20)6-13(34-22)9-30-23(31)14-7-15(14)24(30)32;;/h4-6,10,14-15,17,19,27H,2-3,7-9H2,1H3;2*1H/t14?,15?,17-,19-;;/m1../s1
InChIKeyUWFNALVIVMRIOL-QKTFVLTHSA-N
XLogP4.75
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
The IUPAC name of 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride (CID 138610321) is 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride.
What is the SMILES notation for 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
The canonical SMILES for 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CCNC[C@H]1F.Cl.Cl.
What is the InChIKey of 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
The InChIKey is UWFNALVIVMRIOL-QKTFVLTHSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S.2ClH/c1-11-4-12(25)5-16(21(11)33-19-2-3-27-8-17(19)26)20-22-18(28-10-29-20)6-13(34-22)9-30-23(31)14-7-15(14)24(30)32;;/h4-6,10,14-15,17,19,27H,2-3,7-9H2,1H3;2*1H/t14?,15?,17-,19-;;/m1../s1.
What are the key properties of 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride has a molecular weight of 573.91 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride is sourced from PubChem (CID 138610321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).