(3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one

C31H40F2N7O4+ — CID 162544092

IUPAC(3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one
SMILESCC(C)(O)CN[C@H]1CC[N+]2(CC23CCC(Oc2cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n2)CC3)C1=O
InChIInChI=1S/C31H40F2N7O4/c1-30(2,42)18-34-22-9-14-40(28(22)41)19-31(40)10-7-20(8-11-31)44-25-17-24(36-29(37-25)38-12-15-43-16-13-38)39-23-6-4-3-5-21(23)35-27(39)26(32)33/h3-6,17,20,22,26,34,42H,7-16,18-19H2,1-2H3/q+1/t20?,22-,31?,40?/m0/s1
InChIKeyHGJVMMCKHYZYMR-HUGZKYFHSA-N
MW612.70 g/mol
LogP3.14
Rot. Bonds8

About (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one

(3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one (PubChem CID 162544092) has the molecular formula C31H40F2N7O4+ and a molecular weight of 612.70 g/mol. Its IUPAC name is (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one.

Molecular Properties

Compound Name(3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one
PubChem CID162544092
Molecular FormulaC31H40F2N7O4+
Molecular Weight612.70 g/mol
Exact Mass612.31
IUPAC Name(3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one
SMILESCC(C)(O)CN[C@H]1CC[N+]2(CC23CCC(Oc2cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n2)CC3)C1=O
InChIInChI=1S/C31H40F2N7O4/c1-30(2,42)18-34-22-9-14-40(28(22)41)19-31(40)10-7-20(8-11-31)44-25-17-24(36-29(37-25)38-12-15-43-16-13-38)39-23-6-4-3-5-21(23)35-27(39)26(32)33/h3-6,17,20,22,26,34,42H,7-16,18-19H2,1-2H3/q+1/t20?,22-,31?,40?/m0/s1
InChIKeyHGJVMMCKHYZYMR-HUGZKYFHSA-N
XLogP3.14
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide
CID 70863732
2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 162544123
(2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 70863740
1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone
CID 118892244
1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one
CID 147164090
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
CID 46871000
2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 25057978
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one
CID 148958877
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine
CID 162544076
4-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexane-1-carboxamide
CID 118892198
6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 75238511
(3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride
CID 67980575

Frequently Asked Questions

What is the IUPAC name of (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one?
The IUPAC name of (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one (CID 162544092) is (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one.
What is the SMILES notation for (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one?
The canonical SMILES for (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one is CC(C)(O)CN[C@H]1CC[N+]2(CC23CCC(Oc2cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n2)CC3)C1=O.
What is the InChIKey of (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one?
The InChIKey is HGJVMMCKHYZYMR-HUGZKYFHSA-N. The full InChI is InChI=1S/C31H40F2N7O4/c1-30(2,42)18-34-22-9-14-40(28(22)41)19-31(40)10-7-20(8-11-31)44-25-17-24(36-29(37-25)38-12-15-43-16-13-38)39-23-6-4-3-5-21(23)35-27(39)26(32)33/h3-6,17,20,22,26,34,42H,7-16,18-19H2,1-2H3/q+1/t20?,22-,31?,40?/m0/s1.
What are the key properties of (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one?
(3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one has a molecular weight of 612.70 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-3-[(2-hydroxy-2-methylpropyl)amino]-5-azoniadispiro[4.0.56.15]dodecan-4-one is sourced from PubChem (CID 162544092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).