2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine

C21H24FN9O — CID 25116426

IUPAC2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine
SMILESCc1cc(-n2cnc3c(NC4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C21H24FN9O/c1-12-9-17(30-29-12)31-11-24-18-19(26-15-5-7-32-8-6-15)27-21(28-20(18)31)25-13(2)16-4-3-14(22)10-23-16/h3-4,9-11,13,15H,5-8H2,1-2H3,(H,29,30)(H2,25,26,27,28)/t13-/m0/s1
InChIKeyNLMBGKWBMKWILA-ZDUSSCGKSA-N
MW437.48 g/mol
LogP3.15
Rot. Bonds6

About 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine

2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine (PubChem CID 25116426) has the molecular formula C21H24FN9O and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine
PubChem CID25116426
Molecular FormulaC21H24FN9O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine
SMILESCc1cc(-n2cnc3c(NC4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C21H24FN9O/c1-12-9-17(30-29-12)31-11-24-18-19(26-15-5-7-32-8-6-15)27-21(28-20(18)31)25-13(2)16-4-3-14(22)10-23-16/h3-4,9-11,13,15H,5-8H2,1-2H3,(H,29,30)(H2,25,26,27,28)/t13-/m0/s1
InChIKeyNLMBGKWBMKWILA-ZDUSSCGKSA-N
XLogP3.15
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine (CID 25116426) is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine is Cc1cc(-n2cnc3c(NC4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine?
The InChIKey is NLMBGKWBMKWILA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24FN9O/c1-12-9-17(30-29-12)31-11-24-18-19(26-15-5-7-32-8-6-15)27-21(28-20(18)31)25-13(2)16-4-3-14(22)10-23-16/h3-4,9-11,13,15H,5-8H2,1-2H3,(H,29,30)(H2,25,26,27,28)/t13-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine?
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine has a molecular weight of 437.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-9-(5-methyl-1H-pyrazol-3-yl)-6-N-(oxan-4-yl)purine-2,6-diamine is sourced from PubChem (CID 25116426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).