N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide

C32H31ClF2N8O — CID 91418357

About N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide

N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide (PubChem CID 91418357) has the molecular formula C32H31ClF2N8O and a molecular weight of 617.10 g/mol. Its IUPAC name is N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide
• PubChem CID: 91418357
• Molecular Formula: C32H31ClF2N8O
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.23
• IUPAC Name: N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide
• SMILES: CN(C)C1CCN(/C(N)=N/C(=O)c2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)c2)C1
• InChI: InChI=1S/C32H31ClF2N8O/c1-41(2)23-12-13-42(18-23)31(36)40-30(44)19-5-3-6-22(15-19)38-32-37-17-20-11-14-43(29-25(34)7-4-8-26(29)35)27-16-21(33)9-10-24(27)28(20)39-32/h3-10,15-17,23H,11-14,18H2,1-2H3,(H2,36,40,44)(H,37,38,39)
• InChIKey: LBJDLTAJKLOCSL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 102.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide?

The IUPAC name of N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide (CID 91418357) is N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide.

What is the SMILES notation for N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide?

The canonical SMILES for N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide is CN(C)C1CCN(/C(N)=N/C(=O)c2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)c2)C1.

What is the InChIKey of N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide?

The InChIKey is LBJDLTAJKLOCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N8O/c1-41(2)23-12-13-42(18-23)31(36)40-30(44)19-5-3-6-22(15-19)38-32-37-17-20-11-14-43(29-25(34)7-4-8-26(29)35)27-16-21(33)9-10-24(27)28(20)39-32/h3-10,15-17,23H,11-14,18H2,1-2H3,(H2,36,40,44)(H,37,38,39).

What are the key properties of N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide?

N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide has a molecular weight of 617.10 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[3-(dimethylamino)pyrrolidin-1-yl]methylidene]-3-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzamide is sourced from PubChem (CID 91418357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).