N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide

C30H39N7O3 — CID 22238157

IUPACN-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1NC(=O)c1cc(N(C)CCCN(C)C)ccc1N
InChIInChI=1S/C30H39N7O3/c1-21-6-7-23(33-29(38)22-10-11-32-28(18-22)37-14-16-40-17-15-37)19-27(21)34-30(39)25-20-24(8-9-26(25)31)36(4)13-5-12-35(2)3/h6-11,18-20H,5,12-17,31H2,1-4H3,(H,33,38)(H,34,39)
InChIKeyIIACRPBIZIFXOL-UHFFFAOYSA-N
MW545.69 g/mol
LogP3.70
Rot. Bonds10

About N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide

N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 22238157) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID22238157
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC NameN-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1NC(=O)c1cc(N(C)CCCN(C)C)ccc1N
InChIInChI=1S/C30H39N7O3/c1-21-6-7-23(33-29(38)22-10-11-32-28(18-22)37-14-16-40-17-15-37)19-27(21)34-30(39)25-20-24(8-9-26(25)31)36(4)13-5-12-35(2)3/h6-11,18-20H,5,12-17,31H2,1-4H3,(H,33,38)(H,34,39)
InChIKeyIIACRPBIZIFXOL-UHFFFAOYSA-N
XLogP3.70
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 174436777
(Z)-but-2-ene;ethane;N-[3-[(5-hydroxycyclohexa-1,5-diene-1-carbonyl)amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 142921184
N-(3-aminophenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 22238130
3-(dimethylamino)-N-[3-[[4-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]benzamide
CID 54439190
N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 22732258
N-benzyl-5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 142823381
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 46968940
N-[2-methyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoylamino]phenyl]acetamide
CID 55745131
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 11258289
2-(4-ethylpiperazin-1-yl)-N-(2-morpholin-4-ylphenyl)pyridine-4-carboxamide
CID 109168802
5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide
CID 25008618
3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide
CID 174450934

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 22238157) is N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1NC(=O)c1cc(N(C)CCCN(C)C)ccc1N.
What is the InChIKey of N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is IIACRPBIZIFXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-21-6-7-23(33-29(38)22-10-11-32-28(18-22)37-14-16-40-17-15-37)19-27(21)34-30(39)25-20-24(8-9-26(25)31)36(4)13-5-12-35(2)3/h6-11,18-20H,5,12-17,31H2,1-4H3,(H,33,38)(H,34,39).
What are the key properties of N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 22238157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).