N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide

C23H24N6O2 — CID 123148275

IUPACN-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide
SMILESN/C(=N\C(=O)c1cnn(C2COC2)c1)C1(c2ccc(-c3ccc(N)nc3)cc2)CCC1
InChIInChI=1S/C23H24N6O2/c24-20-7-4-16(10-26-20)15-2-5-18(6-3-15)23(8-1-9-23)22(25)28-21(30)17-11-27-29(12-17)19-13-31-14-19/h2-7,10-12,19H,1,8-9,13-14H2,(H2,24,26)(H2,25,28,30)
InChIKeyWZHQRFPHKDPOLE-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.72
Rot. Bonds5

About N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide

N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide (PubChem CID 123148275) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide
PubChem CID123148275
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide
SMILESN/C(=N\C(=O)c1cnn(C2COC2)c1)C1(c2ccc(-c3ccc(N)nc3)cc2)CCC1
InChIInChI=1S/C23H24N6O2/c24-20-7-4-16(10-26-20)15-2-5-18(6-3-15)23(8-1-9-23)22(25)28-21(30)17-11-27-29(12-17)19-13-31-14-19/h2-7,10-12,19H,1,8-9,13-14H2,(H2,24,26)(H2,25,28,30)
InChIKeyWZHQRFPHKDPOLE-UHFFFAOYSA-N
XLogP2.72
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide (CID 123148275) is N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide is N/C(=N\C(=O)c1cnn(C2COC2)c1)C1(c2ccc(-c3ccc(N)nc3)cc2)CCC1.
What is the InChIKey of N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide?
The InChIKey is WZHQRFPHKDPOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-20-7-4-16(10-26-20)15-2-5-18(6-3-15)23(8-1-9-23)22(25)28-21(30)17-11-27-29(12-17)19-13-31-14-19/h2-7,10-12,19H,1,8-9,13-14H2,(H2,24,26)(H2,25,28,30).
What are the key properties of N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide?
N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[1-[4-(6-amino-3-pyridinyl)phenyl]cyclobutyl]methylidene]-1-(oxetan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 123148275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).