4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide

C26H18ClF2N5O — CID 90463519

IUPAC4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1
InChIInChI=1S/C26H18ClF2N5O/c1-30-25(35)14-5-8-16(9-6-14)33-26-32-12-15-7-10-17-18(23-20(28)3-2-4-21(23)29)11-22(27)31-13-19(17)24(15)34-26/h2-6,8-13H,7H2,1H3,(H,30,35)(H,32,33,34)
InChIKeyAQCQYHBDWADPIT-UHFFFAOYSA-N
MW489.91 g/mol
LogP5.42
Rot. Bonds4

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide (PubChem CID 90463519) has the molecular formula C26H18ClF2N5O and a molecular weight of 489.91 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
PubChem CID90463519
Molecular FormulaC26H18ClF2N5O
Molecular Weight489.91 g/mol
Exact Mass489.12
IUPAC Name4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1
InChIInChI=1S/C26H18ClF2N5O/c1-30-25(35)14-5-8-16(9-6-14)33-26-32-12-15-7-10-17-18(23-20(28)3-2-4-21(23)29)11-22(27)31-13-19(17)24(15)34-26/h2-6,8-13H,7H2,1H3,(H,30,35)(H,32,33,34)
InChIKeyAQCQYHBDWADPIT-UHFFFAOYSA-N
XLogP5.42
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide (CID 90463519) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1.
What is the InChIKey of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide?
The InChIKey is AQCQYHBDWADPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N5O/c1-30-25(35)14-5-8-16(9-6-14)33-26-32-12-15-7-10-17-18(23-20(28)3-2-4-21(23)29)11-22(27)31-13-19(17)24(15)34-26/h2-6,8-13H,7H2,1H3,(H,30,35)(H,32,33,34).
What are the key properties of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide?
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide has a molecular weight of 489.91 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 90463519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).