8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

C23H21ClF3N7 — CID 58155505

IUPAC8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESFc1cnc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1
InChIInChI=1S/C23H21ClF3N7/c24-20-16(7-15(25)10-29-20)21-32-19-11-31-23(30-9-13-3-4-17(26)18(27)6-13)33-22(19)34(21)12-14-2-1-5-28-8-14/h3-4,6-7,10-11,14,28H,1-2,5,8-9,12H2,(H,30,31,33)/t14-/m1/s1
InChIKeyFXPDJLNXTFXNOY-CQSZACIVSA-N
MW487.92 g/mol
LogP4.57
Rot. Bonds6

About 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 58155505) has the molecular formula C23H21ClF3N7 and a molecular weight of 487.92 g/mol. Its IUPAC name is 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
PubChem CID58155505
Molecular FormulaC23H21ClF3N7
Molecular Weight487.92 g/mol
Exact Mass487.15
IUPAC Name8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESFc1cnc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1
InChIInChI=1S/C23H21ClF3N7/c24-20-16(7-15(25)10-29-20)21-32-19-11-31-23(30-9-13-3-4-17(26)18(27)6-13)33-22(19)34(21)12-14-2-1-5-28-8-14/h3-4,6-7,10-11,14,28H,1-2,5,8-9,12H2,(H,30,31,33)/t14-/m1/s1
InChIKeyFXPDJLNXTFXNOY-CQSZACIVSA-N
XLogP4.57
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol
CID 58155765
N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine
CID 58155490
8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155698
8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155670
8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 25014242
8-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155611
N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide
CID 88975614
N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide
CID 70794327
3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 58155749
8-(2-chlorophenyl)-N-[(3,5-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155762
3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 88975611
8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 70794297

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The IUPAC name of 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (CID 58155505) is 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.
What is the SMILES notation for 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The canonical SMILES for 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is Fc1cnc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1.
What is the InChIKey of 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The InChIKey is FXPDJLNXTFXNOY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClF3N7/c24-20-16(7-15(25)10-29-20)21-32-19-11-31-23(30-9-13-3-4-17(26)18(27)6-13)33-22(19)34(21)12-14-2-1-5-28-8-14/h3-4,6-7,10-11,14,28H,1-2,5,8-9,12H2,(H,30,31,33)/t14-/m1/s1.
What are the key properties of 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 487.92 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 58155505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).