2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde

C34H37ClN8O5 — CID 87455209

IUPAC2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl.Nc1ccc2c(c1)N(CC=O)CCCO2
InChIInChI=1S/C23H23ClN6O3.C11H14N2O2/c1-14(31)30-10-5-11-33-20-9-8-15(12-19(20)30)27-23-26-13-17(24)21(29-23)28-18-7-4-3-6-16(18)22(32)25-2;12-9-2-3-11-10(8-9)13(5-6-14)4-1-7-15-11/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,25,32)(H2,26,27,28,29);2-3,6,8H,1,4-5,7,12H2
InChIKeyRCCNPQOLEOGLOQ-UHFFFAOYSA-N
MW673.17 g/mol
LogP5.17
Rot. Bonds7

About 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde

2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde (PubChem CID 87455209) has the molecular formula C34H37ClN8O5 and a molecular weight of 673.17 g/mol. Its IUPAC name is 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde
PubChem CID87455209
Molecular FormulaC34H37ClN8O5
Molecular Weight673.17 g/mol
Exact Mass672.26
IUPAC Name2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl.Nc1ccc2c(c1)N(CC=O)CCCO2
InChIInChI=1S/C23H23ClN6O3.C11H14N2O2/c1-14(31)30-10-5-11-33-20-9-8-15(12-19(20)30)27-23-26-13-17(24)21(29-23)28-18-7-4-3-6-16(18)22(32)25-2;12-9-2-3-11-10(8-9)13(5-6-14)4-1-7-15-11/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,25,32)(H2,26,27,28,29);2-3,6,8H,1,4-5,7,12H2
InChIKeyRCCNPQOLEOGLOQ-UHFFFAOYSA-N
XLogP5.17
TPSA164.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.17
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663
[3-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]thiophen-2-yl] N-methylcarbamate
CID 118273010
2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830512
2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
CID 67264456
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
CID 87330158
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde?
The IUPAC name of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde (CID 87455209) is 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde.
What is the SMILES notation for 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde?
The canonical SMILES for 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl.Nc1ccc2c(c1)N(CC=O)CCCO2.
What is the InChIKey of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde?
The InChIKey is RCCNPQOLEOGLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3.C11H14N2O2/c1-14(31)30-10-5-11-33-20-9-8-15(12-19(20)30)27-23-26-13-17(24)21(29-23)28-18-7-4-3-6-16(18)22(32)25-2;12-9-2-3-11-10(8-9)13(5-6-14)4-1-7-15-11/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,25,32)(H2,26,27,28,29);2-3,6,8H,1,4-5,7,12H2.
What are the key properties of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde?
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde has a molecular weight of 673.17 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde is sourced from PubChem (CID 87455209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).