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

C17H18FN9O — CID 25116191

IUPACN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine
SMILESCC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)[nH]n1
InChIInChI=1S/C17H18FN9O/c1-9(2)28-14-4-13(25-26-14)27-8-22-12-7-21-17(24-16(12)27)23-10(3)15-19-5-11(18)6-20-15/h4-10H,1-3H3,(H,25,26)(H,21,23,24)/t10-/m0/s1
InChIKeyORGZROPLWGSXRB-JTQLQIEISA-N
MW383.39 g/mol
LogP2.43
Rot. Bonds6

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

N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine (PubChem CID 25116191) has the molecular formula C17H18FN9O and a molecular weight of 383.39 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine
PubChem CID25116191
Molecular FormulaC17H18FN9O
Molecular Weight383.39 g/mol
Exact Mass383.16
IUPAC NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine
SMILESCC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)[nH]n1
InChIInChI=1S/C17H18FN9O/c1-9(2)28-14-4-13(25-26-14)27-8-22-12-7-21-17(24-16(12)27)23-10(3)15-19-5-11(18)6-20-15/h4-10H,1-3H3,(H,25,26)(H,21,23,24)/t10-/m0/s1
InChIKeyORGZROPLWGSXRB-JTQLQIEISA-N
XLogP2.43
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 24949244
N-[(1S)-1-(5-Fluoropyridin-2-yl)ethyl]-9-(5-isopropoxy-1H-pyrazol-3-yl)-9H-purin-2-amine
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CID 129080516
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N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(2S)-1,4-dioxan-2-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
CID 168751904

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
The IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine (CID 25116191) is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine is CC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)[nH]n1.
What is the InChIKey of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
The InChIKey is ORGZROPLWGSXRB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18FN9O/c1-9(2)28-14-4-13(25-26-14)27-8-22-12-7-21-17(24-16(12)27)23-10(3)15-19-5-11(18)6-20-15/h4-10H,1-3H3,(H,25,26)(H,21,23,24)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine?
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine has a molecular weight of 383.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-9-(3-propan-2-yloxy-1H-pyrazol-5-yl)purin-2-amine is sourced from PubChem (CID 25116191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).