N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine

C20H16F2N8O — CID 66575655

IUPACN-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
SMILESCOc1ccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3cc(F)cc(F)c3)c2n1
InChIInChI=1S/C20H16F2N8O/c1-10(27-18-16-17(24-8-23-16)25-9-26-18)19-28-14-3-4-15(31-2)29-20(14)30(19)13-6-11(21)5-12(22)7-13/h3-10H,1-2H3,(H2,23,24,25,26,27)/t10-/m0/s1
InChIKeyGXZWLOQZFYOLOV-JTQLQIEISA-N
MW422.40 g/mol
LogP3.55
Rot. Bonds5

About N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 66575655) has the molecular formula C20H16F2N8O and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
PubChem CID66575655
Molecular FormulaC20H16F2N8O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC NameN-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
SMILESCOc1ccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3cc(F)cc(F)c3)c2n1
InChIInChI=1S/C20H16F2N8O/c1-10(27-18-16-17(24-8-23-16)25-9-26-18)19-28-14-3-4-15(31-2)29-20(14)30(19)13-6-11(21)5-12(22)7-13/h3-10H,1-2H3,(H2,23,24,25,26,27)/t10-/m0/s1
InChIKeyGXZWLOQZFYOLOV-JTQLQIEISA-N
XLogP3.55
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine (CID 66575655) is N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine is COc1ccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3cc(F)cc(F)c3)c2n1.
What is the InChIKey of N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is GXZWLOQZFYOLOV-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16F2N8O/c1-10(27-18-16-17(24-8-23-16)25-9-26-18)19-28-14-3-4-15(31-2)29-20(14)30(19)13-6-11(21)5-12(22)7-13/h3-10H,1-2H3,(H2,23,24,25,26,27)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 422.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 66575655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).