9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine

C36H33F5N9O4P — CID 176591604

IUPAC9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OCP(=O)(Oc3ccc(F)cc3)Oc3ccc(F)cc3)c(F)n2)ncc1N1CCC[C@](N)(CC(F)F)C1
InChIInChI=1S/C36H33F5N9O4P/c37-23-2-6-25(7-3-23)53-55(51,54-26-8-4-24(38)5-9-26)21-52-30-11-10-27(48-33(30)41)28-14-22(17-50-20-47-32-34(42)45-19-46-35(32)50)29(16-44-28)49-13-1-12-36(43,18-49)15-31(39)40/h2-11,14,16,19-20,31H,1,12-13,15,17-18,21,43H2,(H2,42,45,46)/t36-/m0/s1
InChIKeyXRIJMTCCFHRTLQ-BHVANESWSA-N
MW781.68 g/mol
LogP6.97
Rot. Bonds13

About 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine

9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine (PubChem CID 176591604) has the molecular formula C36H33F5N9O4P and a molecular weight of 781.68 g/mol. Its IUPAC name is 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine
PubChem CID176591604
Molecular FormulaC36H33F5N9O4P
Molecular Weight781.68 g/mol
Exact Mass781.23
IUPAC Name9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OCP(=O)(Oc3ccc(F)cc3)Oc3ccc(F)cc3)c(F)n2)ncc1N1CCC[C@](N)(CC(F)F)C1
InChIInChI=1S/C36H33F5N9O4P/c37-23-2-6-25(7-3-23)53-55(51,54-26-8-4-24(38)5-9-26)21-52-30-11-10-27(48-33(30)41)28-14-22(17-50-20-47-32-34(42)45-19-46-35(32)50)29(16-44-28)49-13-1-12-36(43,18-49)15-31(39)40/h2-11,14,16,19-20,31H,1,12-13,15,17-18,21,43H2,(H2,42,45,46)/t36-/m0/s1
InChIKeyXRIJMTCCFHRTLQ-BHVANESWSA-N
XLogP6.97
TPSA169.42 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.68
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine with MolForge

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Related Compounds

9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)phenyl)-2-(pyridin-3-yloxy)-9H-purin-6-amine
CID 44561869
US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
US11420970, Example 32
CID 156073361
US11420968, Example F42
CID 156069920
8-(4,4-dimethylcyclohexyl)-10-methoxy-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299814
9-(4,4-Dimethylcyclohexyl)-8-methoxy-N-(5-(1-piperazinyl)-2-pyridinyl)-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-amine
CID 58299842
N-[2,4-difluoro-3-[7-(5-methoxy-3-pyridinyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyrazin-5-yl]phenyl]propane-1-sulfonamide
CID 60151523
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(5-methoxy-pyridin-3-yl)-pyrimidin-4-ylamine
CID 89442563
4-[5-[4-[4-[5-(3-fluoro-4-methoxy-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413822
4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933
4-[5-[4-[4-[5-(3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413994

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine (CID 176591604) is 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(OCP(=O)(Oc3ccc(F)cc3)Oc3ccc(F)cc3)c(F)n2)ncc1N1CCC[C@](N)(CC(F)F)C1.
What is the InChIKey of 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is XRIJMTCCFHRTLQ-BHVANESWSA-N. The full InChI is InChI=1S/C36H33F5N9O4P/c37-23-2-6-25(7-3-23)53-55(51,54-26-8-4-24(38)5-9-26)21-52-30-11-10-27(48-33(30)41)28-14-22(17-50-20-47-32-34(42)45-19-46-35(32)50)29(16-44-28)49-13-1-12-36(43,18-49)15-31(39)40/h2-11,14,16,19-20,31H,1,12-13,15,17-18,21,43H2,(H2,42,45,46)/t36-/m0/s1.
What are the key properties of 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 781.68 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-[5-[bis(4-fluorophenoxy)phosphorylmethoxy]-6-fluoro-2-pyridinyl]-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 176591604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).