4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide

C33H31ClF2N8O — CID 154046519

IUPAC4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide
SMILES[H]/N=C(/NC(=O)c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4c(F)cccc4F)c2=CN3)cc1)N1CCC(N(C)C)CC1
InChIInChI=1S/C33H31ClF2N8O/c1-43(2)23-10-12-44(13-11-23)32(37)42-31(45)19-6-8-22(9-7-19)40-33-39-18-29-28(41-33)15-20-14-21(34)16-24(25(20)17-38-29)30-26(35)4-3-5-27(30)36/h3-9,14-18,23,38H,10-13H2,1-2H3,(H2,37,42,45)(H,39,40,41)
InChIKeySJAWLRYBUHGSPA-UHFFFAOYSA-N
MW629.12 g/mol
LogP4.50
Rot. Bonds5

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide (PubChem CID 154046519) has the molecular formula C33H31ClF2N8O and a molecular weight of 629.12 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide.

Molecular Properties

Compound Name4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide
PubChem CID154046519
Molecular FormulaC33H31ClF2N8O
Molecular Weight629.12 g/mol
Exact Mass628.23
IUPAC Name4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide
SMILES[H]/N=C(/NC(=O)c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4c(F)cccc4F)c2=CN3)cc1)N1CCC(N(C)C)CC1
InChIInChI=1S/C33H31ClF2N8O/c1-43(2)23-10-12-44(13-11-23)32(37)42-31(45)19-6-8-22(9-7-19)40-33-39-18-29-28(41-33)15-20-14-21(34)16-24(25(20)17-38-29)30-26(35)4-3-5-27(30)36/h3-9,14-18,23,38H,10-13H2,1-2H3,(H2,37,42,45)(H,39,40,41)
InChIKeySJAWLRYBUHGSPA-UHFFFAOYSA-N
XLogP4.50
TPSA109.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.12
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide?
The IUPAC name of 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) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide.
What is the SMILES notation for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide?
The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide is [H]/N=C(/NC(=O)c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4c(F)cccc4F)c2=CN3)cc1)N1CCC(N(C)C)CC1.
What is the InChIKey of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide?
The InChIKey is SJAWLRYBUHGSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N8O/c1-43(2)23-10-12-44(13-11-23)32(37)42-31(45)19-6-8-22(9-7-19)40-33-39-18-29-28(41-33)15-20-14-21(34)16-24(25(20)17-38-29)30-26(35)4-3-5-27(30)36/h3-9,14-18,23,38H,10-13H2,1-2H3,(H2,37,42,45)(H,39,40,41).
What are the key properties of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide?
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide has a molecular weight of 629.12 g/mol, XLogP of 4.50, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]-N-[4-(dimethylamino)piperidine-1-carboximidoyl]benzamide is sourced from PubChem (CID 154046519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).