[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C33H26ClFN8O — CID 90462324

IUPAC[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4ccccc4F)c2=CN3)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C33H26ClFN8O/c34-23-16-22-17-29-30(38-19-27(22)26(18-23)25-4-1-2-5-28(25)35)20-39-32(41-29)40-24-8-6-21(7-9-24)31(44)42-12-14-43(15-13-42)33-36-10-3-11-37-33/h1-11,16-20,38H,12-15H2,(H,39,40,41)
InChIKeyKBVZPQWYCAQZNA-UHFFFAOYSA-N
MW605.08 g/mol
LogP4.42
Rot. Bonds5

About [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 90462324) has the molecular formula C33H26ClFN8O and a molecular weight of 605.08 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID90462324
Molecular FormulaC33H26ClFN8O
Molecular Weight605.08 g/mol
Exact Mass604.19
IUPAC Name[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4ccccc4F)c2=CN3)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C33H26ClFN8O/c34-23-16-22-17-29-30(38-19-27(22)26(18-23)25-4-1-2-5-28(25)35)20-39-32(41-29)40-24-8-6-21(7-9-24)31(44)42-12-14-43(15-13-42)33-36-10-3-11-37-33/h1-11,16-20,38H,12-15H2,(H,39,40,41)
InChIKeyKBVZPQWYCAQZNA-UHFFFAOYSA-N
XLogP4.42
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.08
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90463240
[4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 91326748
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide
CID 154046519
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74233329
[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238703
[2-(2-fluoroanilino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109262279
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310691
[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238713
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone
CID 134805850
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
(2-chloro-6-fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707486
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(3-fluoro-2-pyridinyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone;methane
CID 161125450

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 90462324) is [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4ccccc4F)c2=CN3)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is KBVZPQWYCAQZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClFN8O/c34-23-16-22-17-29-30(38-19-27(22)26(18-23)25-4-1-2-5-28(25)35)20-39-32(41-29)40-24-8-6-21(7-9-24)31(44)42-12-14-43(15-13-42)33-36-10-3-11-37-33/h1-11,16-20,38H,12-15H2,(H,39,40,41).
What are the key properties of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 605.08 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 90462324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).