5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride

C38H42ClF2N9O4 — CID 176904017

IUPAC5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CN(c4ccc(C(=O)O)nc4)C3)CC2)CC1(F)F
InChIInChI=1S/C38H41F2N9O4.ClH/c39-38(40)23-45(16-12-25-13-18-46(19-14-25)28-21-47(22-28)27-8-11-31(36(50)51)42-20-27)17-15-32(38)49-35-33(34(41)43-24-44-35)48(37(49)52)26-6-9-30(10-7-26)53-29-4-2-1-3-5-29;/h1-11,20,24-25,28,32H,12-19,21-23H2,(H,50,51)(H2,41,43,44);1H/t32-;/m1./s1
InChIKeyQRAJCJUXUYDFIL-RYWNGCACSA-N
MW762.26 g/mol
LogP5.34
Rot. Bonds10

About 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride

5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 176904017) has the molecular formula C38H42ClF2N9O4 and a molecular weight of 762.26 g/mol. Its IUPAC name is 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride
PubChem CID176904017
Molecular FormulaC38H42ClF2N9O4
Molecular Weight762.26 g/mol
Exact Mass761.30
IUPAC Name5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CN(c4ccc(C(=O)O)nc4)C3)CC2)CC1(F)F
InChIInChI=1S/C38H41F2N9O4.ClH/c39-38(40)23-45(16-12-25-13-18-46(19-14-25)28-21-47(22-28)27-8-11-31(36(50)51)42-20-27)17-15-32(38)49-35-33(34(41)43-24-44-35)48(37(49)52)26-6-9-30(10-7-26)53-29-4-2-1-3-5-29;/h1-11,20,24-25,28,32H,12-19,21-23H2,(H,50,51)(H2,41,43,44);1H/t32-;/m1./s1
InChIKeyQRAJCJUXUYDFIL-RYWNGCACSA-N
XLogP5.34
TPSA147.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.26
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
CID 175992082
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 176904011
6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 175992086
5-[3-[4-[2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176903997
5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176904077
6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride (CID 176904017) is 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride is Cl.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CN(c4ccc(C(=O)O)nc4)C3)CC2)CC1(F)F.
What is the InChIKey of 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is QRAJCJUXUYDFIL-RYWNGCACSA-N. The full InChI is InChI=1S/C38H41F2N9O4.ClH/c39-38(40)23-45(16-12-25-13-18-46(19-14-25)28-21-47(22-28)27-8-11-31(36(50)51)42-20-27)17-15-32(38)49-35-33(34(41)43-24-44-35)48(37(49)52)26-6-9-30(10-7-26)53-29-4-2-1-3-5-29;/h1-11,20,24-25,28,32H,12-19,21-23H2,(H,50,51)(H2,41,43,44);1H/t32-;/m1./s1.
What are the key properties of 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride?
5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 762.26 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 176904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).