[4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid

C32H35ClF2N9O4P — CID 176591509

IUPAC[4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F
InChIInChI=1S/C32H35ClF2N9O4P/c1-3-19(2)48-49(45,46)18-47-26-12-22(34)21(11-23(26)35)24-10-20(14-44-17-41-29-30(36)39-16-40-31(29)44)25(13-38-24)43-9-5-8-32(37,15-43)27-6-4-7-28(33)42-27/h4,6-7,10-13,16-17,19H,3,5,8-9,14-15,18,37H2,1-2H3,(H,45,46)(H2,36,39,40)/t19?,32-/m1/s1
InChIKeyUMMLPBCYDZPGQF-NJBKGMLESA-N
MW714.11 g/mol
LogP5.64
Rot. Bonds11

About [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid

[4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid (PubChem CID 176591509) has the molecular formula C32H35ClF2N9O4P and a molecular weight of 714.11 g/mol. Its IUPAC name is [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid
PubChem CID176591509
Molecular FormulaC32H35ClF2N9O4P
Molecular Weight714.11 g/mol
Exact Mass713.22
IUPAC Name[4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F
InChIInChI=1S/C32H35ClF2N9O4P/c1-3-19(2)48-49(45,46)18-47-26-12-22(34)21(11-23(26)35)24-10-20(14-44-17-41-29-30(36)39-16-40-31(29)44)25(13-38-24)43-9-5-8-32(37,15-43)27-6-4-7-28(33)42-27/h4,6-7,10-13,16-17,19H,3,5,8-9,14-15,18,37H2,1-2H3,(H,45,46)(H2,36,39,40)/t19?,32-/m1/s1
InChIKeyUMMLPBCYDZPGQF-NJBKGMLESA-N
XLogP5.64
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.11
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
US11420970, Example 32
CID 156073361
US11420968, Example F42
CID 156069920
2-[[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylimidazo[4,5-c]pyridine
CID 168295496
4-[8-Chloro-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 10180399
US11420970, Example 162
CID 156067092
US11420970, Example 169
CID 156069754
US11420970, Example 166
CID 156069895
US11420970, Example 168
CID 156069901
US11420970, Example 165
CID 156069923
US11420970, Example 167
CID 156069949

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid?
The IUPAC name of [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid (CID 176591509) is [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid.
What is the SMILES notation for [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid?
The canonical SMILES for [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F.
What is the InChIKey of [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid?
The InChIKey is UMMLPBCYDZPGQF-NJBKGMLESA-N. The full InChI is InChI=1S/C32H35ClF2N9O4P/c1-3-19(2)48-49(45,46)18-47-26-12-22(34)21(11-23(26)35)24-10-20(14-44-17-41-29-30(36)39-16-40-31(29)44)25(13-38-24)43-9-5-8-32(37,15-43)27-6-4-7-28(33)42-27/h4,6-7,10-13,16-17,19H,3,5,8-9,14-15,18,37H2,1-2H3,(H,45,46)(H2,36,39,40)/t19?,32-/m1/s1.
What are the key properties of [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid?
[4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid has a molecular weight of 714.11 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 176591509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).