N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide

C22H23ClFN9O3 — CID 146658341

IUPACN-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)NC(O)(CN=[N+]=[N-])c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C22H23ClFN9O3/c1-13-9-26-21(29-17-2-4-36-5-3-17)30-19(13)33-10-18(27-12-33)20(34)31-22(35,11-28-32-25)14-6-15(23)8-16(24)7-14/h6-10,12,17,35H,2-5,11H2,1H3,(H,31,34)(H,26,29,30)
InChIKeyCVGXNOQQMZLQJG-UHFFFAOYSA-N
MW515.94 g/mol
LogP3.24
Rot. Bonds8

About N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide

N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide (PubChem CID 146658341) has the molecular formula C22H23ClFN9O3 and a molecular weight of 515.94 g/mol. Its IUPAC name is N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
PubChem CID146658341
Molecular FormulaC22H23ClFN9O3
Molecular Weight515.94 g/mol
Exact Mass515.16
IUPAC NameN-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)NC(O)(CN=[N+]=[N-])c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C22H23ClFN9O3/c1-13-9-26-21(29-17-2-4-36-5-3-17)30-19(13)33-10-18(27-12-33)20(34)31-22(35,11-28-32-25)14-6-15(23)8-16(24)7-14/h6-10,12,17,35H,2-5,11H2,1H3,(H,31,34)(H,26,29,30)
InChIKeyCVGXNOQQMZLQJG-UHFFFAOYSA-N
XLogP3.24
TPSA162.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.94
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide (CID 146658341) is N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide is Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)NC(O)(CN=[N+]=[N-])c2cc(F)cc(Cl)c2)c1.
What is the InChIKey of N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
The InChIKey is CVGXNOQQMZLQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN9O3/c1-13-9-26-21(29-17-2-4-36-5-3-17)30-19(13)33-10-18(27-12-33)20(34)31-22(35,11-28-32-25)14-6-15(23)8-16(24)7-14/h6-10,12,17,35H,2-5,11H2,1H3,(H,31,34)(H,26,29,30).
What are the key properties of N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide has a molecular weight of 515.94 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 146658341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).