9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine

C36H35ClFN9O3 — CID 176591440

IUPAC9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine
SMILESCOc1c(-c2ccc(OCOCc3ccccc3)c(F)c2)ncc(N2CCC[C@](N)(c3cccc(Cl)n3)C2)c1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C36H35ClFN9O3/c1-48-33-25(17-47-21-44-32-34(39)42-20-43-35(32)47)27(46-14-6-13-36(40,19-46)29-9-5-10-30(37)45-29)16-41-31(33)24-11-12-28(26(38)15-24)50-22-49-18-23-7-3-2-4-8-23/h2-5,7-12,15-16,20-21H,6,13-14,17-19,22,40H2,1H3,(H2,39,42,43)/t36-/m1/s1
InChIKeyWYFWCQFLLNGJOA-PSXMRANNSA-N
MW696.19 g/mol
LogP5.72
Rot. Bonds11

About 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine

9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine (PubChem CID 176591440) has the molecular formula C36H35ClFN9O3 and a molecular weight of 696.19 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine
PubChem CID176591440
Molecular FormulaC36H35ClFN9O3
Molecular Weight696.19 g/mol
Exact Mass695.25
IUPAC Name9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine
SMILESCOc1c(-c2ccc(OCOCc3ccccc3)c(F)c2)ncc(N2CCC[C@](N)(c3cccc(Cl)n3)C2)c1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C36H35ClFN9O3/c1-48-33-25(17-47-21-44-32-34(39)42-20-43-35(32)47)27(46-14-6-13-36(40,19-46)29-9-5-10-30(37)45-29)16-41-31(33)24-11-12-28(26(38)15-24)50-22-49-18-23-7-3-2-4-8-23/h2-5,7-12,15-16,20-21H,6,13-14,17-19,22,40H2,1H3,(H2,39,42,43)/t36-/m1/s1
InChIKeyWYFWCQFLLNGJOA-PSXMRANNSA-N
XLogP5.72
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.19
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine with MolForge

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Related Compounds

US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
US11420970, Example 32
CID 156073361
US11420968, Example F42
CID 156069920
N-((6-(3-Chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 57691070
5-{6-(5-Chloropyridin-3-yl)-8-(4-fluoro-3,4-dihydro-2h-pyrano[3,2-b]pyridin-4-yl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,3,4-oxadiazol-2(3h)-one (racemate)
CID 90319369
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
US11420970, Example 169
CID 156069754
US11420970, Example 168
CID 156069901
US11420970, Example 165
CID 156069923
US11420970, Example 306
CID 156069954
US11420970, Example 164
CID 156069968

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine (CID 176591440) is 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine is COc1c(-c2ccc(OCOCc3ccccc3)c(F)c2)ncc(N2CCC[C@](N)(c3cccc(Cl)n3)C2)c1Cn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is WYFWCQFLLNGJOA-PSXMRANNSA-N. The full InChI is InChI=1S/C36H35ClFN9O3/c1-48-33-25(17-47-21-44-32-34(39)42-20-43-35(32)47)27(46-14-6-13-36(40,19-46)29-9-5-10-30(37)45-29)16-41-31(33)24-11-12-28(26(38)15-24)50-22-49-18-23-7-3-2-4-8-23/h2-5,7-12,15-16,20-21H,6,13-14,17-19,22,40H2,1H3,(H2,39,42,43)/t36-/m1/s1.
What are the key properties of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 696.19 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-[3-fluoro-4-(phenylmethoxymethoxy)phenyl]-3-methoxy-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 176591440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).