N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine

C25H19ClF2N6 — CID 57380531

IUPACN-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2ccccc2)c1-c1cc(F)nc(F)c1
InChIInChI=1S/C25H19ClF2N6/c1-13-18(26)10-17(14(2)33-25-23-24(30-11-29-23)31-12-32-25)22(15-6-4-3-5-7-15)21(13)16-8-19(27)34-20(28)9-16/h3-12,14H,1-2H3,(H2,29,30,31,32,33)
InChIKeyMSAWLIIKDLYDGN-UHFFFAOYSA-N
MW476.92 g/mol
LogP6.50
Rot. Bonds5

About N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 57380531) has the molecular formula C25H19ClF2N6 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine
PubChem CID57380531
Molecular FormulaC25H19ClF2N6
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC NameN-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2ccccc2)c1-c1cc(F)nc(F)c1
InChIInChI=1S/C25H19ClF2N6/c1-13-18(26)10-17(14(2)33-25-23-24(30-11-29-23)31-12-32-25)22(15-6-4-3-5-7-15)21(13)16-8-19(27)34-20(28)9-16/h3-12,14H,1-2H3,(H2,29,30,31,32,33)
InChIKeyMSAWLIIKDLYDGN-UHFFFAOYSA-N
XLogP6.50
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine (CID 57380531) is N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine is Cc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2ccccc2)c1-c1cc(F)nc(F)c1.
What is the InChIKey of N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is MSAWLIIKDLYDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N6/c1-13-18(26)10-17(14(2)33-25-23-24(30-11-29-23)31-12-32-25)22(15-6-4-3-5-7-15)21(13)16-8-19(27)34-20(28)9-16/h3-12,14H,1-2H3,(H2,29,30,31,32,33).
What are the key properties of N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 476.92 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-3-(2,6-difluoro-4-pyridinyl)-4-methyl-2-phenylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 57380531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).