N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide

C29H35N7O3 — CID 174375396

IUPACN-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide
SMILESCc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1N
InChIInChI=1S/C29H35N7O3/c1-20-3-4-23(36(27-19-32-11-16-39-27)29(38)21-7-9-31-10-8-21)18-26(20)33-28(37)24-17-22(5-6-25(24)30)35-14-12-34(2)13-15-35/h3-10,17-18,27,32H,11-16,19,30H2,1-2H3,(H,33,37)
InChIKeySEQDYWFCPAUAGQ-UHFFFAOYSA-N
MW529.65 g/mol
LogP2.57
Rot. Bonds6

About N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide

N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 174375396) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide
PubChem CID174375396
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC NameN-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide
SMILESCc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1N
InChIInChI=1S/C29H35N7O3/c1-20-3-4-23(36(27-19-32-11-16-39-27)29(38)21-7-9-31-10-8-21)18-26(20)33-28(37)24-17-22(5-6-25(24)30)35-14-12-34(2)13-15-35/h3-10,17-18,27,32H,11-16,19,30H2,1-2H3,(H,33,37)
InChIKeySEQDYWFCPAUAGQ-UHFFFAOYSA-N
XLogP2.57
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 52.57
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

N-[4-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-N-morpholin-2-ylpyridine-4-carboxamide
CID 174364711
N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide
CID 174376004
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
[4-(3-amino-4-methylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 82533937
3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide
CID 175239383
N-(2-amino-5-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 59737553
3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide
CID 22238162
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 91675849
N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 22238157
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
2-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]furan-3-carboxamide
CID 18127981

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide (CID 174375396) is N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide is Cc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1N.
What is the InChIKey of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is SEQDYWFCPAUAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-20-3-4-23(36(27-19-32-11-16-39-27)29(38)21-7-9-31-10-8-21)18-26(20)33-28(37)24-17-22(5-6-25(24)30)35-14-12-34(2)13-15-35/h3-10,17-18,27,32H,11-16,19,30H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 2.57, 6 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-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 174375396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).