4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide

C25H30N6O — CID 67422223

IUPAC4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
SMILESCN1CCCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C25H30N6O/c1-30-12-5-13-31(15-14-30)21-10-8-20(9-11-21)29-24-16-23(22(18-28-24)25(26)32)27-17-19-6-3-2-4-7-19/h2-4,6-11,16,18H,5,12-15,17H2,1H3,(H2,26,32)(H2,27,28,29)
InChIKeyKDUSJZMJZTWPSC-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.68
Rot. Bonds7

About 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide

4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide (PubChem CID 67422223) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
PubChem CID67422223
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
SMILESCN1CCCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C25H30N6O/c1-30-12-5-13-31(15-14-30)21-10-8-20(9-11-21)29-24-16-23(22(18-28-24)25(26)32)27-17-19-6-3-2-4-7-19/h2-4,6-11,16,18H,5,12-15,17H2,1H3,(H2,26,32)(H2,27,28,29)
InChIKeyKDUSJZMJZTWPSC-UHFFFAOYSA-N
XLogP3.68
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 46219366
4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450630
4-(benzylamino)-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218740
4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
CID 87394872
4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
CID 158000288
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
CID 57335247
4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450483
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 67501584
4-(benzylamino)-6-[4-(3-morpholin-4-ylpropyl)anilino]pyridine-3-carboxamide
CID 58450697
4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450705
2-[4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-3-pyridinyl]acetamide
CID 131730954

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide?
The IUPAC name of 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide (CID 67422223) is 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide is CN1CCCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide?
The InChIKey is KDUSJZMJZTWPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-30-12-5-13-31(15-14-30)21-10-8-20(9-11-21)29-24-16-23(22(18-28-24)25(26)32)27-17-19-6-3-2-4-7-19/h2-4,6-11,16,18H,5,12-15,17H2,1H3,(H2,26,32)(H2,27,28,29).
What are the key properties of 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide?
4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 67422223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).