N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine

C20H22FN9O — CID 59627008

IUPACN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine
SMILESCc1cc(-n2cnc3c(N4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C20H22FN9O/c1-12-9-16(28-27-12)30-11-23-17-18(29-5-7-31-8-6-29)25-20(26-19(17)30)24-13(2)15-4-3-14(21)10-22-15/h3-4,9-11,13H,5-8H2,1-2H3,(H,27,28)(H,24,25,26)/t13-/m0/s1
InChIKeyDUYQVSOYBFOLBS-ZDUSSCGKSA-N
MW423.46 g/mol
LogP2.39
Rot. Bonds5

About N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine

N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine (PubChem CID 59627008) has the molecular formula C20H22FN9O and a molecular weight of 423.46 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine
PubChem CID59627008
Molecular FormulaC20H22FN9O
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine
SMILESCc1cc(-n2cnc3c(N4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C20H22FN9O/c1-12-9-16(28-27-12)30-11-23-17-18(29-5-7-31-8-6-29)25-20(26-19(17)30)24-13(2)15-4-3-14(21)10-22-15/h3-4,9-11,13H,5-8H2,1-2H3,(H,27,28)(H,24,25,26)/t13-/m0/s1
InChIKeyDUYQVSOYBFOLBS-ZDUSSCGKSA-N
XLogP2.39
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine?
The IUPAC name of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine (CID 59627008) is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine is Cc1cc(-n2cnc3c(N4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1.
What is the InChIKey of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine?
The InChIKey is DUYQVSOYBFOLBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FN9O/c1-12-9-16(28-27-12)30-11-23-17-18(29-5-7-31-8-6-29)25-20(26-19(17)30)24-13(2)15-4-3-14(21)10-22-15/h3-4,9-11,13H,5-8H2,1-2H3,(H,27,28)(H,24,25,26)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine?
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine has a molecular weight of 423.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpurin-2-amine is sourced from PubChem (CID 59627008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).