4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide

C27H28N8O — CID 58450630

IUPAC4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1NCc1ccccc1
InChIInChI=1S/C27H28N8O/c28-26(36)23-19-32-25(17-24(23)31-18-20-5-2-1-3-6-20)33-21-7-9-22(10-8-21)34-13-15-35(16-14-34)27-29-11-4-12-30-27/h1-12,17,19H,13-16,18H2,(H2,28,36)(H2,31,32,33)
InChIKeyRCYWWERCEUZBCP-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.65
Rot. Bonds8

About 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide

4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide (PubChem CID 58450630) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
PubChem CID58450630
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1NCc1ccccc1
InChIInChI=1S/C27H28N8O/c28-26(36)23-19-32-25(17-24(23)31-18-20-5-2-1-3-6-20)33-21-7-9-22(10-8-21)34-13-15-35(16-14-34)27-29-11-4-12-30-27/h1-12,17,19H,13-16,18H2,(H2,28,36)(H2,31,32,33)
InChIKeyRCYWWERCEUZBCP-UHFFFAOYSA-N
XLogP3.65
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218740
4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 46219366
4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
CID 67422223
4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
CID 158000288
4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
CID 87394872
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
CID 57335247
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
4-(benzylamino)-6-[4-(3-morpholin-4-ylpropyl)anilino]pyridine-3-carboxamide
CID 58450697
6-[4-(azetidin-3-yl)anilino]-4-(benzylamino)pyridine-3-carboxamide
CID 67501790
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 67501584
4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450483
4-[[3-(methylsulfonylmethyl)phenyl]methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450705

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The IUPAC name of 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide (CID 58450630) is 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The InChIKey is RCYWWERCEUZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c28-26(36)23-19-32-25(17-24(23)31-18-20-5-2-1-3-6-20)33-21-7-9-22(10-8-21)34-13-15-35(16-14-34)27-29-11-4-12-30-27/h1-12,17,19H,13-16,18H2,(H2,28,36)(H2,31,32,33).
What are the key properties of 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 58450630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).