2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid

C26H25ClN6O3 — CID 175409415

IUPAC2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid
SMILESCC=CN1CCCC(c2nc(-c3ccc(Oc4cc(C(=O)O)ccn4)c(Cl)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H25ClN6O3/c1-2-11-32-12-3-4-18(15-32)23-20-8-10-30-26(28)33(20)24(31-23)16-5-6-21(19(27)13-16)36-22-14-17(25(34)35)7-9-29-22/h2,5-11,13-14,18H,3-4,12,15H2,1H3,(H2,28,30)(H,34,35)
InChIKeyWTPSCVCJUAQPSX-UHFFFAOYSA-N
MW504.98 g/mol
LogP5.23
Rot. Bonds6

About 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid

2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid (PubChem CID 175409415) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid
PubChem CID175409415
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid
SMILESCC=CN1CCCC(c2nc(-c3ccc(Oc4cc(C(=O)O)ccn4)c(Cl)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H25ClN6O3/c1-2-11-32-12-3-4-18(15-32)23-20-8-10-30-26(28)33(20)24(31-23)16-5-6-21(19(27)13-16)36-22-14-17(25(34)35)7-9-29-22/h2,5-11,13-14,18H,3-4,12,15H2,1H3,(H2,28,30)(H,34,35)
InChIKeyWTPSCVCJUAQPSX-UHFFFAOYSA-N
XLogP5.23
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid (CID 175409415) is 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid is CC=CN1CCCC(c2nc(-c3ccc(Oc4cc(C(=O)O)ccn4)c(Cl)c3)n3c(N)nccc23)C1.
What is the InChIKey of 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid?
The InChIKey is WTPSCVCJUAQPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-2-11-32-12-3-4-18(15-32)23-20-8-10-30-26(28)33(20)24(31-23)16-5-6-21(19(27)13-16)36-22-14-17(25(34)35)7-9-29-22/h2,5-11,13-14,18H,3-4,12,15H2,1H3,(H2,28,30)(H,34,35).
What are the key properties of 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid?
2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid has a molecular weight of 504.98 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 175409415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).