(3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone

C30H25ClF2N6O — CID 71076617

About (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone

(3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 71076617) has the molecular formula C30H25ClF2N6O and a molecular weight of 559.02 g/mol. Its IUPAC name is (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 71076617
• Molecular Formula: C30H25ClF2N6O
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.17
• IUPAC Name: (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: CC1(N)CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)C1
• InChI: InChI=1S/C30H25ClF2N6O/c1-30(34)11-12-39(16-30)28(40)17-5-8-19(9-6-17)37-29-36-14-18-7-10-20-21(26-23(32)3-2-4-24(26)33)13-25(31)35-15-22(20)27(18)38-29/h2-6,8-10,13-15H,7,11-12,16,34H2,1H3,(H,36,37,38)
• InChIKey: XTEFNJMQGKPLMZ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 96.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone?

The IUPAC name of (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone (CID 71076617) is (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone?

The canonical SMILES for (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone is CC1(N)CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)C1.

What is the InChIKey of (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone?

The InChIKey is XTEFNJMQGKPLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N6O/c1-30(34)11-12-39(16-30)28(40)17-5-8-19(9-6-17)37-29-36-14-18-7-10-20-21(26-23(32)3-2-4-24(26)33)13-25(31)35-15-22(20)27(18)38-29/h2-6,8-10,13-15H,7,11-12,16,34H2,1H3,(H,36,37,38).

What are the key properties of (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone?

(3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 559.02 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 71076617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).