N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide

C36H42N8O — CID 137031424

IUPACN-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide
SMILES[H]/N=C(/c1nc2c(N3CCN(C)CC3)cncc2[nH]1)c1cc(C(C=C(C=C(C)CC)NC(=O)Cc2ccccc2)=CC)ccc1N
InChIInChI=1S/C36H42N8O/c1-5-24(3)18-28(40-33(45)19-25-10-8-7-9-11-25)20-26(6-2)27-12-13-30(37)29(21-27)34(38)36-41-31-22-39-23-32(35(31)42-36)44-16-14-43(4)15-17-44/h6-13,18,20-23,38H,5,14-17,19,37H2,1-4H3,(H,40,45)(H,41,42)/b24-18?,26-6?,28-20?,38-34+
InChIKeyBOSFDEOCQAJTNX-NCABCCBPSA-N
MW602.79 g/mol
LogP5.71
Rot. Bonds10

About N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide

N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide (PubChem CID 137031424) has the molecular formula C36H42N8O and a molecular weight of 602.79 g/mol. Its IUPAC name is N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide
PubChem CID137031424
Molecular FormulaC36H42N8O
Molecular Weight602.79 g/mol
Exact Mass602.35
IUPAC NameN-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide
SMILES[H]/N=C(/c1nc2c(N3CCN(C)CC3)cncc2[nH]1)c1cc(C(C=C(C=C(C)CC)NC(=O)Cc2ccccc2)=CC)ccc1N
InChIInChI=1S/C36H42N8O/c1-5-24(3)18-28(40-33(45)19-25-10-8-7-9-11-25)20-26(6-2)27-12-13-30(37)29(21-27)34(38)36-41-31-22-39-23-32(35(31)42-36)44-16-14-43(4)15-17-44/h6-13,18,20-23,38H,5,14-17,19,37H2,1-4H3,(H,40,45)(H,41,42)/b24-18?,26-6?,28-20?,38-34+
InChIKeyBOSFDEOCQAJTNX-NCABCCBPSA-N
XLogP5.71
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide?
The IUPAC name of N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide (CID 137031424) is N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide is [H]/N=C(/c1nc2c(N3CCN(C)CC3)cncc2[nH]1)c1cc(C(C=C(C=C(C)CC)NC(=O)Cc2ccccc2)=CC)ccc1N.
What is the InChIKey of N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide?
The InChIKey is BOSFDEOCQAJTNX-NCABCCBPSA-N. The full InChI is InChI=1S/C36H42N8O/c1-5-24(3)18-28(40-33(45)19-25-10-8-7-9-11-25)20-26(6-2)27-12-13-30(37)29(21-27)34(38)36-41-31-22-39-23-32(35(31)42-36)44-16-14-43(4)15-17-44/h6-13,18,20-23,38H,5,14-17,19,37H2,1-4H3,(H,40,45)(H,41,42)/b24-18?,26-6?,28-20?,38-34+.
What are the key properties of N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide?
N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide has a molecular weight of 602.79 g/mol, XLogP of 5.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]phenyl]-7-methylnona-2,4,6-trien-5-yl]-2-phenylacetamide is sourced from PubChem (CID 137031424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).