3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride

C27H31Cl3N4O3S — CID 138610113

IUPAC3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@H]1CC[C@H](C)NC1.Cl.Cl
InChIInChI=1S/C27H29ClN4O3S.2ClH/c1-13-7-15(28)8-18(23(13)35-16-6-5-14(2)29-10-16)22-24-19(30-12-31-22)9-17(36-24)11-32-25(33)20-21(26(32)34)27(20,3)4;;/h7-9,12,14,16,20-21,29H,5-6,10-11H2,1-4H3;2*1H/t14-,16-,20?,21?;;/m0../s1
InChIKeyYYTQNIATVQBSTQ-ODWNURRESA-N
MW598.00 g/mol
LogP5.82
Rot. Bonds5

About 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride

3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride (PubChem CID 138610113) has the molecular formula C27H31Cl3N4O3S and a molecular weight of 598.00 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
PubChem CID138610113
Molecular FormulaC27H31Cl3N4O3S
Molecular Weight598.00 g/mol
Exact Mass596.12
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@H]1CC[C@H](C)NC1.Cl.Cl
InChIInChI=1S/C27H29ClN4O3S.2ClH/c1-13-7-15(28)8-18(23(13)35-16-6-5-14(2)29-10-16)22-24-19(30-12-31-22)9-17(36-24)11-32-25(33)20-21(26(32)34)27(20,3)4;;/h7-9,12,14,16,20-21,29H,5-6,10-11H2,1-4H3;2*1H/t14-,16-,20?,21?;;/m0../s1
InChIKeyYYTQNIATVQBSTQ-ODWNURRESA-N
XLogP5.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.00
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-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-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride (CID 138610113) is 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride.
What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@H]1CC[C@H](C)NC1.Cl.Cl.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
The InChIKey is YYTQNIATVQBSTQ-ODWNURRESA-N. The full InChI is InChI=1S/C27H29ClN4O3S.2ClH/c1-13-7-15(28)8-18(23(13)35-16-6-5-14(2)29-10-16)22-24-19(30-12-31-22)9-17(36-24)11-32-25(33)20-21(26(32)34)27(20,3)4;;/h7-9,12,14,16,20-21,29H,5-6,10-11H2,1-4H3;2*1H/t14-,16-,20?,21?;;/m0../s1.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?
3-[[4-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride has a molecular weight of 598.00 g/mol, XLogP of 5.82, 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-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride is sourced from PubChem (CID 138610113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).