3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

C23H20FN9O — CID 170175430

IUPAC3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C#CC(N=[N+]=[N-])c2ccn(CC3CCCO3)n2)n1
InChIInChI=1S/C23H20FN9O/c1-14-15(12-25)4-2-6-17(14)23-28-20(21(24)22(26)29-23)8-7-18(30-32-27)19-9-10-33(31-19)13-16-5-3-11-34-16/h2,4,6,9-10,16,18H,3,5,11,13H2,1H3,(H2,26,28,29)
InChIKeyLCUMHWFZJNRJBC-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 170175430) has the molecular formula C23H20FN9O and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID170175430
Molecular FormulaC23H20FN9O
Molecular Weight457.47 g/mol
Exact Mass457.18
IUPAC Name3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C#CC(N=[N+]=[N-])c2ccn(CC3CCCO3)n2)n1
InChIInChI=1S/C23H20FN9O/c1-14-15(12-25)4-2-6-17(14)23-28-20(21(24)22(26)29-23)8-7-18(30-32-27)19-9-10-33(31-19)13-16-5-3-11-34-16/h2,4,6,9-10,16,18H,3,5,11,13H2,1H3,(H2,26,28,29)
InChIKeyLCUMHWFZJNRJBC-UHFFFAOYSA-N
XLogP3.82
TPSA151.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-5-fluoro-6-[1-[[1-(oxan-4-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728355
3-(azidomethyl)-1-(oxolan-2-ylmethyl)pyrazole
CID 168728198
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
3-[4-amino-5-chloro-6-[1-[[1-(oxetan-3-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728241
6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 2790133
4-methyl-5-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
CID 125168426
(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7252255
3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]benzene-1,2-dicarbonitrile
CID 124889480
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41146530
N-methyl-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]methanamine
CID 66214826
2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
CID 46061878
2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 61222214

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (CID 170175430) is 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(C#CC(N=[N+]=[N-])c2ccn(CC3CCCO3)n2)n1.
What is the InChIKey of 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is LCUMHWFZJNRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN9O/c1-14-15(12-25)4-2-6-17(14)23-28-20(21(24)22(26)29-23)8-7-18(30-32-27)19-9-10-33(31-19)13-16-5-3-11-34-16/h2,4,6,9-10,16,18H,3,5,11,13H2,1H3,(H2,26,28,29).
What are the key properties of 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 457.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 170175430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).