4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide

C23H25N5O2 — CID 129083354

IUPAC4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(N)cc(N2CCCC2CO)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H25N5O2/c24-19-13-20(28-12-4-5-16(28)14-29)27-22(21(19)23(25)26)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,13,16,29H,4-5,12,14H2,(H2,24,27)(H3,25,26)
InChIKeyGKAJUOHBINAPTM-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.37
Rot. Bonds6

About 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide

4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide (PubChem CID 129083354) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide
PubChem CID129083354
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(N)cc(N2CCCC2CO)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H25N5O2/c24-19-13-20(28-12-4-5-16(28)14-29)27-22(21(19)23(25)26)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,13,16,29H,4-5,12,14H2,(H2,24,27)(H3,25,26)
InChIKeyGKAJUOHBINAPTM-UHFFFAOYSA-N
XLogP3.37
TPSA121.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.37
H-Bond Donors ≤ 54
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 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide?
The IUPAC name of 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide (CID 129083354) is 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1c(N)cc(N2CCCC2CO)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide?
The InChIKey is GKAJUOHBINAPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-19-13-20(28-12-4-5-16(28)14-29)27-22(21(19)23(25)26)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,13,16,29H,4-5,12,14H2,(H2,24,27)(H3,25,26).
What are the key properties of 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide?
4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide has a molecular weight of 403.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboximidamide is sourced from PubChem (CID 129083354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).