N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

C23H26FN7O3 — CID 123937823

About N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide (PubChem CID 123937823) has the molecular formula C23H26FN7O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• PubChem CID: 123937823
• Molecular Formula: C23H26FN7O3
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• SMILES: COCC1(C(=O)Nc2cnc(-c3cc(CC=CON)n(Cc4ccccc4F)n3)nc2N)CC1
• InChI: InChI=1S/C23H26FN7O3/c1-33-14-23(8-9-23)22(32)28-19-12-27-21(29-20(19)25)18-11-16(6-4-10-34-26)31(30-18)13-15-5-2-3-7-17(15)24/h2-5,7,10-12H,6,8-9,13-14,26H2,1H3,(H,28,32)(H2,25,27,29)
• InChIKey: CWDTXGPUBGOEDU-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 143.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide (CID 123937823) is N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide is COCC1(C(=O)Nc2cnc(-c3cc(CC=CON)n(Cc4ccccc4F)n3)nc2N)CC1.

What is the InChIKey of N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide?

The InChIKey is CWDTXGPUBGOEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-33-14-23(8-9-23)22(32)28-19-12-27-21(29-20(19)25)18-11-16(6-4-10-34-26)31(30-18)13-15-5-2-3-7-17(15)24/h2-5,7,10-12H,6,8-9,13-14,26H2,1H3,(H,28,32)(H2,25,27,29).

What are the key properties of N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide?

N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[5-(3-aminooxyprop-2-enyl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-5-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 123937823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).