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

C33H37ClF2N9O4P — CID 176591592

IUPAC[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)CNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)cc2F)ncc1N1CCC[C@](N)(c2cccc(Cl)n2)C1
InChIInChI=1S/C33H37ClF2N9O4P/c1-4-20(2)49-50(46,47)19-42-31-30-32(40-17-39-31)45(18-41-30)15-21-11-25(22-12-24(36)27(48-3)13-23(22)35)38-14-26(21)44-10-6-9-33(37,16-44)28-7-5-8-29(34)43-28/h5,7-8,11-14,17-18,20H,4,6,9-10,15-16,19,37H2,1-3H3,(H,46,47)(H,39,40,42)/t20?,33-/m1/s1
InChIKeyKITYBZVCALPBIT-BWINOHOKSA-N
MW728.14 g/mol
LogP6.10
Rot. Bonds12

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

[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid (PubChem CID 176591592) has the molecular formula C33H37ClF2N9O4P and a molecular weight of 728.14 g/mol. Its IUPAC name is [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid
PubChem CID176591592
Molecular FormulaC33H37ClF2N9O4P
Molecular Weight728.14 g/mol
Exact Mass727.24
IUPAC Name[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)CNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)cc2F)ncc1N1CCC[C@](N)(c2cccc(Cl)n2)C1
InChIInChI=1S/C33H37ClF2N9O4P/c1-4-20(2)49-50(46,47)19-42-31-30-32(40-17-39-31)45(18-41-30)15-21-11-25(22-12-24(36)27(48-3)13-23(22)35)38-14-26(21)44-10-6-9-33(37,16-44)28-7-5-8-29(34)43-28/h5,7-8,11-14,17-18,20H,4,6,9-10,15-16,19,37H2,1-3H3,(H,46,47)(H,39,40,42)/t20?,33-/m1/s1
InChIKeyKITYBZVCALPBIT-BWINOHOKSA-N
XLogP6.10
TPSA166.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.14
LogP ≤ 56.10
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 [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid with MolForge

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Related Compounds

1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
CID 135156443
US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
US11420970, Example 32
CID 156073361
US11420968, Example F42
CID 156069920
4-[8-Chloro-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 10180399
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
US11420970, Example 173
CID 156070077

Frequently Asked Questions

What is the IUPAC name of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid?
The IUPAC name of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid (CID 176591592) is [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid.
What is the SMILES notation for [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid?
The canonical SMILES for [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)CNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)cc2F)ncc1N1CCC[C@](N)(c2cccc(Cl)n2)C1.
What is the InChIKey of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid?
The InChIKey is KITYBZVCALPBIT-BWINOHOKSA-N. The full InChI is InChI=1S/C33H37ClF2N9O4P/c1-4-20(2)49-50(46,47)19-42-31-30-32(40-17-39-31)45(18-41-30)15-21-11-25(22-12-24(36)27(48-3)13-23(22)35)38-14-26(21)44-10-6-9-33(37,16-44)28-7-5-8-29(34)43-28/h5,7-8,11-14,17-18,20H,4,6,9-10,15-16,19,37H2,1-3H3,(H,46,47)(H,39,40,42)/t20?,33-/m1/s1.
What are the key properties of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid?
[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid has a molecular weight of 728.14 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 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-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 176591592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).