4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide

C30H26ClFN6O — CID 24738255

IUPAC4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESO=C(NC1CCNCC1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C30H26ClFN6O/c31-20-7-10-23-25(15-20)28(24-3-1-2-4-26(24)32)34-16-19-17-35-30(38-27(19)23)37-21-8-5-18(6-9-21)29(39)36-22-11-13-33-14-12-22/h1-10,15,17,22,33H,11-14,16H2,(H,36,39)(H,35,37,38)
InChIKeyNJDSQWQSAYKNTC-UHFFFAOYSA-N
MW541.03 g/mol
LogP5.51
Rot. Bonds5

About 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide

4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide (PubChem CID 24738255) has the molecular formula C30H26ClFN6O and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide
PubChem CID24738255
Molecular FormulaC30H26ClFN6O
Molecular Weight541.03 g/mol
Exact Mass540.18
IUPAC Name4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide
SMILESO=C(NC1CCNCC1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C30H26ClFN6O/c31-20-7-10-23-25(15-20)28(24-3-1-2-4-26(24)32)34-16-19-17-35-30(38-27(19)23)37-21-8-5-18(6-9-21)29(39)36-22-11-13-33-14-12-22/h1-10,15,17,22,33H,11-14,16H2,(H,36,39)(H,35,37,38)
InChIKeyNJDSQWQSAYKNTC-UHFFFAOYSA-N
XLogP5.51
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide (CID 24738255) is 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide is O=C(NC1CCNCC1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1.
What is the InChIKey of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide?
The InChIKey is NJDSQWQSAYKNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O/c31-20-7-10-23-25(15-20)28(24-3-1-2-4-26(24)32)34-16-19-17-35-30(38-27(19)23)37-21-8-5-18(6-9-21)29(39)36-22-11-13-33-14-12-22/h1-10,15,17,22,33H,11-14,16H2,(H,36,39)(H,35,37,38).
What are the key properties of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide?
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide has a molecular weight of 541.03 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 24738255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).