N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide

C26H29ClN6O2 — CID 53323941

IUPACN-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIInChI=1S/C26H29ClN6O2/c1-3-4-14-28-25(35)19-9-5-6-10-21(19)31-24-20(27)16-29-26(32-24)30-18-12-13-22-17(15-18)8-7-11-23(34)33(22)2/h5-6,9-10,12-13,15-16H,3-4,7-8,11,14H2,1-2H3,(H,28,35)(H2,29,30,31,32)
InChIKeyLNDWTKJDTCDSMV-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.45
Rot. Bonds8

About N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide

N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide (PubChem CID 53323941) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
PubChem CID53323941
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC NameN-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIInChI=1S/C26H29ClN6O2/c1-3-4-14-28-25(35)19-9-5-6-10-21(19)31-24-20(27)16-29-26(32-24)30-18-12-13-22-17(15-18)8-7-11-23(34)33(22)2/h5-6,9-10,12-13,15-16H,3-4,7-8,11,14H2,1-2H3,(H,28,35)(H2,29,30,31,32)
InChIKeyLNDWTKJDTCDSMV-UHFFFAOYSA-N
XLogP5.45
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide (CID 53323941) is N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide is CCCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl.
What is the InChIKey of N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is LNDWTKJDTCDSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-3-4-14-28-25(35)19-9-5-6-10-21(19)31-24-20(27)16-29-26(32-24)30-18-12-13-22-17(15-18)8-7-11-23(34)33(22)2/h5-6,9-10,12-13,15-16H,3-4,7-8,11,14H2,1-2H3,(H,28,35)(H2,29,30,31,32).
What are the key properties of N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide?
N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 493.01 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 53323941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).