(1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol

C25H26F3N9O2 — CID 176722491

IUPAC(1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC4CC3[C@@]4(N)[C@H](O)C(F)F)cn2)nc1F
InChIInChI=1S/C25H26F3N9O2/c1-39-17-3-2-14(35-22(17)28)15-6-12(9-36-11-34-19-23(29)32-10-33-24(19)36)16(8-31-15)37-5-4-13-7-18(37)25(13,30)20(38)21(26)27/h2-3,6,8,10-11,13,18,20-21,38H,4-5,7,9,30H2,1H3,(H2,29,32,33)/t13?,18?,20-,25-/m1/s1
InChIKeyHJDHDPAJCCBKLE-LAXCWPLLSA-N
MW541.54 g/mol
LogP1.98
Rot. Bonds7

About (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol

(1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol (PubChem CID 176722491) has the molecular formula C25H26F3N9O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol
PubChem CID176722491
Molecular FormulaC25H26F3N9O2
Molecular Weight541.54 g/mol
Exact Mass541.22
IUPAC Name(1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC4CC3[C@@]4(N)[C@H](O)C(F)F)cn2)nc1F
InChIInChI=1S/C25H26F3N9O2/c1-39-17-3-2-14(35-22(17)28)15-6-12(9-36-11-34-19-23(29)32-10-33-24(19)36)16(8-31-15)37-5-4-13-7-18(37)25(13,30)20(38)21(26)27/h2-3,6,8,10-11,13,18,20-21,38H,4-5,7,9,30H2,1H3,(H2,29,32,33)/t13?,18?,20-,25-/m1/s1
InChIKeyHJDHDPAJCCBKLE-LAXCWPLLSA-N
XLogP1.98
TPSA154.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
3-(9-(1-((6-methoxypyridin-3-yl)methyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25073385
US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
US11420970, Example 32
CID 156073361
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-N-methylpyridin-2-amine
CID 146450441
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine
CID 146450477
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine
CID 146469215
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-N-methylpyridin-2-amine
CID 146469218
US11420968, Example F42
CID 156069920
US20230399327, Example 108
CID 167049799
TLR7 agonist 19
CID 166685067

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol (CID 176722491) is (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol is COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC4CC3[C@@]4(N)[C@H](O)C(F)F)cn2)nc1F.
What is the InChIKey of (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol?
The InChIKey is HJDHDPAJCCBKLE-LAXCWPLLSA-N. The full InChI is InChI=1S/C25H26F3N9O2/c1-39-17-3-2-14(35-22(17)28)15-6-12(9-36-11-34-19-23(29)32-10-33-24(19)36)16(8-31-15)37-5-4-13-7-18(37)25(13,30)20(38)21(26)27/h2-3,6,8,10-11,13,18,20-21,38H,4-5,7,9,30H2,1H3,(H2,29,32,33)/t13?,18?,20-,25-/m1/s1.
What are the key properties of (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol?
(1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol has a molecular weight of 541.54 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(6R)-6-amino-2-[4-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]-2-azabicyclo[3.1.1]heptan-6-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176722491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).