N-[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]-butan-2-yloxyphosphonamidic acid

C32H35ClF2N9O4P — CID 176591447

IUPACN-[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]-butan-2-yloxyphosphonamidic acid
SMILESCCC(C)OP(=O)(O)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)cc2F)ncc1N1CCC[C@](N)(c2cccc(Cl)n2)C1
InChIInChI=1S/C32H35ClF2N9O4P/c1-4-19(2)48-49(45,46)42-30-29-31(39-17-38-30)44(18-40-29)15-20-11-24(21-12-23(35)26(47-3)13-22(21)34)37-14-25(20)43-10-6-9-32(36,16-43)27-7-5-8-28(33)41-27/h5,7-8,11-14,17-19H,4,6,9-10,15-16,36H2,1-3H3,(H2,38,39,42,45,46)/t19?,32-/m1/s1
InChIKeyPILOUTGEYHBNGU-NJBKGMLESA-N
MW714.11 g/mol
LogP6.05
Rot. Bonds11

About N-[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]-butan-2-yloxyphosphonamidic acid

N-[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]-butan-2-yloxyphosphonamidic acid (PubChem CID 176591447) has the molecular formula C32H35ClF2N9O4P and a molecular weight of 714.11 g/mol. Its IUPAC name is N-[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]-butan-2-yloxyphosphonamidic acid.

Molecular Properties

Compound NameN-[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]-butan-2-yloxyphosphonamidic acid
PubChem CID176591447
Molecular FormulaC32H35ClF2N9O4P
Molecular Weight714.11 g/mol
Exact Mass713.22
IUPAC NameN-[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]-butan-2-yloxyphosphonamidic acid
SMILESCCC(C)OP(=O)(O)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)cc2F)ncc1N1CCC[C@](N)(c2cccc(Cl)n2)C1
InChIInChI=1S/C32H35ClF2N9O4P/c1-4-19(2)48-49(45,46)42-30-29-31(39-17-38-30)44(18-40-29)15-20-11-24(21-12-23(35)26(47-3)13-22(21)34)37-14-25(20)43-10-6-9-32(36,16-43)27-7-5-8-28(33)41-27/h5,7-8,11-14,17-19H,4,6,9-10,15-16,36H2,1-3H3,(H2,38,39,42,45,46)/t19?,32-/m1/s1
InChIKeyPILOUTGEYHBNGU-NJBKGMLESA-N
XLogP6.05
TPSA166.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.11
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[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]-butan-2-yloxyphosphonamidic acid?
The IUPAC name of N-[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]-butan-2-yloxyphosphonamidic acid (CID 176591447) is N-[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]-butan-2-yloxyphosphonamidic acid.
What is the SMILES notation for N-[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]-butan-2-yloxyphosphonamidic acid?
The canonical SMILES for N-[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]-butan-2-yloxyphosphonamidic acid is CCC(C)OP(=O)(O)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)cc2F)ncc1N1CCC[C@](N)(c2cccc(Cl)n2)C1.
What is the InChIKey of N-[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]-butan-2-yloxyphosphonamidic acid?
The InChIKey is PILOUTGEYHBNGU-NJBKGMLESA-N. The full InChI is InChI=1S/C32H35ClF2N9O4P/c1-4-19(2)48-49(45,46)42-30-29-31(39-17-38-30)44(18-40-29)15-20-11-24(21-12-23(35)26(47-3)13-22(21)34)37-14-25(20)43-10-6-9-32(36,16-43)27-7-5-8-28(33)41-27/h5,7-8,11-14,17-19H,4,6,9-10,15-16,36H2,1-3H3,(H2,38,39,42,45,46)/t19?,32-/m1/s1.
What are the key properties of N-[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]-butan-2-yloxyphosphonamidic acid?
N-[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]-butan-2-yloxyphosphonamidic acid has a molecular weight of 714.11 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-butan-2-yloxyphosphonamidic acid is sourced from PubChem (CID 176591447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).