N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine

C25H25N5O — CID 45487422

IUPACN-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine
SMILESc1ccc(-c2[nH]ncc2-c2ccnc(-c3ccc(CNC4CCCOC4)cc3)c2)nc1
InChIInChI=1S/C25H25N5O/c1-2-11-26-23(5-1)25-22(16-29-30-25)20-10-12-27-24(14-20)19-8-6-18(7-9-19)15-28-21-4-3-13-31-17-21/h1-2,5-12,14,16,21,28H,3-4,13,15,17H2,(H,29,30)
InChIKeyACIPLQBWITUNBA-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.47
Rot. Bonds6

About N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine

N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine (PubChem CID 45487422) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine.

Molecular Properties

Compound NameN-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine
PubChem CID45487422
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine
SMILESc1ccc(-c2[nH]ncc2-c2ccnc(-c3ccc(CNC4CCCOC4)cc3)c2)nc1
InChIInChI=1S/C25H25N5O/c1-2-11-26-23(5-1)25-22(16-29-30-25)20-10-12-27-24(14-20)19-8-6-18(7-9-19)15-28-21-4-3-13-31-17-21/h1-2,5-12,14,16,21,28H,3-4,13,15,17H2,(H,29,30)
InChIKeyACIPLQBWITUNBA-UHFFFAOYSA-N
XLogP4.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine 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 N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine?
The IUPAC name of N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine (CID 45487422) is N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine.
What is the SMILES notation for N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine?
The canonical SMILES for N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine is c1ccc(-c2[nH]ncc2-c2ccnc(-c3ccc(CNC4CCCOC4)cc3)c2)nc1.
What is the InChIKey of N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine?
The InChIKey is ACIPLQBWITUNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-2-11-26-23(5-1)25-22(16-29-30-25)20-10-12-27-24(14-20)19-8-6-18(7-9-19)15-28-21-4-3-13-31-17-21/h1-2,5-12,14,16,21,28H,3-4,13,15,17H2,(H,29,30).
What are the key properties of N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine?
N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine has a molecular weight of 411.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]methyl]oxan-3-amine is sourced from PubChem (CID 45487422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).