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

C27H30N6O — CID 11539751

IUPACN-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIInChI=1S/C27H30N6O/c1-19(2)33-13-11-32(12-14-33)18-20-15-23(16-28)26(30-17-20)21-7-9-22(10-8-21)27(34)31-25-6-4-3-5-24(25)29/h3-10,15,17,19H,11-14,18,29H2,1-2H3,(H,31,34)
InChIKeyRLVHHMUTZQQOFZ-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.98
Rot. Bonds6

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

N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (PubChem CID 11539751) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
PubChem CID11539751
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC NameN-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIInChI=1S/C27H30N6O/c1-19(2)33-13-11-32(12-14-33)18-20-15-23(16-28)26(30-17-20)21-7-9-22(10-8-21)27(34)31-25-6-4-3-5-24(25)29/h3-10,15,17,19H,11-14,18,29H2,1-2H3,(H,31,34)
InChIKeyRLVHHMUTZQQOFZ-UHFFFAOYSA-N
XLogP3.98
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (CID 11539751) is N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The InChIKey is RLVHHMUTZQQOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19(2)33-13-11-32(12-14-33)18-20-15-23(16-28)26(30-17-20)21-7-9-22(10-8-21)27(34)31-25-6-4-3-5-24(25)29/h3-10,15,17,19H,11-14,18,29H2,1-2H3,(H,31,34).
What are the key properties of N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide has a molecular weight of 454.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 11539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).