N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

C26H30ClN5O — CID 11597868

IUPACN-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIInChI=1S/C26H30ClN5O/c1-18(2)32-13-11-31(12-14-32)17-19-15-22(27)25(29-16-19)20-7-9-21(10-8-20)26(33)30-24-6-4-3-5-23(24)28/h3-10,15-16,18H,11-14,17,28H2,1-2H3,(H,30,33)
InChIKeyZCCQJRPGTUXMST-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.76
Rot. Bonds6

About N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (PubChem CID 11597868) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
PubChem CID11597868
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC NameN-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIInChI=1S/C26H30ClN5O/c1-18(2)32-13-11-31(12-14-32)17-19-15-22(27)25(29-16-19)20-7-9-21(10-8-20)26(33)30-24-6-4-3-5-23(24)28/h3-10,15-16,18H,11-14,17,28H2,1-2H3,(H,30,33)
InChIKeyZCCQJRPGTUXMST-UHFFFAOYSA-N
XLogP4.76
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (CID 11597868) is N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The InChIKey is ZCCQJRPGTUXMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O/c1-18(2)32-13-11-31(12-14-32)17-19-15-22(27)25(29-16-19)20-7-9-21(10-8-20)26(33)30-24-6-4-3-5-23(24)28/h3-10,15-16,18H,11-14,17,28H2,1-2H3,(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide has a molecular weight of 464.01 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 11597868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).