5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine

C23H26ClN5 — CID 175823739

IUPAC5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine
SMILESCC(Nc1nc(-c2cccnc2)ncc1-c1ccc(Cl)cc1)C1CCN(C)CC1
InChIInChI=1S/C23H26ClN5/c1-16(17-9-12-29(2)13-10-17)27-23-21(18-5-7-20(24)8-6-18)15-26-22(28-23)19-4-3-11-25-14-19/h3-8,11,14-17H,9-10,12-13H2,1-2H3,(H,26,27,28)
InChIKeyNTTIUCLLYUKRJX-UHFFFAOYSA-N
MW407.95 g/mol
LogP5.00
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine

5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine (PubChem CID 175823739) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine
PubChem CID175823739
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine
SMILESCC(Nc1nc(-c2cccnc2)ncc1-c1ccc(Cl)cc1)C1CCN(C)CC1
InChIInChI=1S/C23H26ClN5/c1-16(17-9-12-29(2)13-10-17)27-23-21(18-5-7-20(24)8-6-18)15-26-22(28-23)19-4-3-11-25-14-19/h3-8,11,14-17H,9-10,12-13H2,1-2H3,(H,26,27,28)
InChIKeyNTTIUCLLYUKRJX-UHFFFAOYSA-N
XLogP5.00
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine (CID 175823739) is 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine is CC(Nc1nc(-c2cccnc2)ncc1-c1ccc(Cl)cc1)C1CCN(C)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine?
The InChIKey is NTTIUCLLYUKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5/c1-16(17-9-12-29(2)13-10-17)27-23-21(18-5-7-20(24)8-6-18)15-26-22(28-23)19-4-3-11-25-14-19/h3-8,11,14-17H,9-10,12-13H2,1-2H3,(H,26,27,28).
What are the key properties of 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine?
5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 407.95 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 175823739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).