9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine

C19H20FN7O — CID 68572874

IUPAC9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine
SMILESCC(C)Oc1cc(Nc2ncc3ncn([C@@H](C)c4ccc(F)cc4)c3n2)[nH]n1
InChIInChI=1S/C19H20FN7O/c1-11(2)28-17-8-16(25-26-17)23-19-21-9-15-18(24-19)27(10-22-15)12(3)13-4-6-14(20)7-5-13/h4-12H,1-3H3,(H2,21,23,24,25,26)/t12-/m0/s1
InChIKeyMZKSUCQUKHBJHY-LBPRGKRZSA-N
MW381.42 g/mol
LogP3.83
Rot. Bonds6

About 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine

9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine (PubChem CID 68572874) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine.

Molecular Properties

Compound Name9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine
PubChem CID68572874
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine
SMILESCC(C)Oc1cc(Nc2ncc3ncn([C@@H](C)c4ccc(F)cc4)c3n2)[nH]n1
InChIInChI=1S/C19H20FN7O/c1-11(2)28-17-8-16(25-26-17)23-19-21-9-15-18(24-19)27(10-22-15)12(3)13-4-6-14(20)7-5-13/h4-12H,1-3H3,(H2,21,23,24,25,26)/t12-/m0/s1
InChIKeyMZKSUCQUKHBJHY-LBPRGKRZSA-N
XLogP3.83
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
The IUPAC name of 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine (CID 68572874) is 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine.
What is the SMILES notation for 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
The canonical SMILES for 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine is CC(C)Oc1cc(Nc2ncc3ncn([C@@H](C)c4ccc(F)cc4)c3n2)[nH]n1.
What is the InChIKey of 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
The InChIKey is MZKSUCQUKHBJHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-11(2)28-17-8-16(25-26-17)23-19-21-9-15-18(24-19)27(10-22-15)12(3)13-4-6-14(20)7-5-13/h4-12H,1-3H3,(H2,21,23,24,25,26)/t12-/m0/s1.
What are the key properties of 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine has a molecular weight of 381.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S)-1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine is sourced from PubChem (CID 68572874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).