N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine

C17H17FN8O — CID 25116427

IUPACN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine
SMILESCOc1nc(N[C@@H](C)c2ccc(F)cn2)nc2c1ncn2-c1cc(C)[nH]n1
InChIInChI=1S/C17H17FN8O/c1-9-6-13(25-24-9)26-8-20-14-15(26)22-17(23-16(14)27-3)21-10(2)12-5-4-11(18)7-19-12/h4-8,10H,1-3H3,(H,24,25)(H,21,22,23)/t10-/m0/s1
InChIKeyQZNUPKBSCDQOPS-JTQLQIEISA-N
MW368.38 g/mol
LogP2.56
Rot. Bonds5

About N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine

N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine (PubChem CID 25116427) has the molecular formula C17H17FN8O and a molecular weight of 368.38 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine
PubChem CID25116427
Molecular FormulaC17H17FN8O
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine
SMILESCOc1nc(N[C@@H](C)c2ccc(F)cn2)nc2c1ncn2-c1cc(C)[nH]n1
InChIInChI=1S/C17H17FN8O/c1-9-6-13(25-24-9)26-8-20-14-15(26)22-17(23-16(14)27-3)21-10(2)12-5-4-11(18)7-19-12/h4-8,10H,1-3H3,(H,24,25)(H,21,22,23)/t10-/m0/s1
InChIKeyQZNUPKBSCDQOPS-JTQLQIEISA-N
XLogP2.56
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine?
The IUPAC name of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine (CID 25116427) is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine is COc1nc(N[C@@H](C)c2ccc(F)cn2)nc2c1ncn2-c1cc(C)[nH]n1.
What is the InChIKey of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine?
The InChIKey is QZNUPKBSCDQOPS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17FN8O/c1-9-6-13(25-24-9)26-8-20-14-15(26)22-17(23-16(14)27-3)21-10(2)12-5-4-11(18)7-19-12/h4-8,10H,1-3H3,(H,24,25)(H,21,22,23)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine?
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine has a molecular weight of 368.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-methoxy-9-(5-methyl-1H-pyrazol-3-yl)purin-2-amine is sourced from PubChem (CID 25116427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).