9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C31H25ClF2N6 — CID 176538127

About 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine

9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 176538127) has the molecular formula C31H25ClF2N6 and a molecular weight of 555.03 g/mol. Its IUPAC name is 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

• Compound Name: 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
• PubChem CID: 176538127
• Molecular Formula: C31H25ClF2N6
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.18
• IUPAC Name: 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
• SMILES: C=C=C(c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)N1CC(NC)C1
• InChI: InChI=1S/C31H25ClF2N6/c1-3-27(40-16-22(17-40)35-2)18-7-10-21(11-8-18)38-31-37-15-19-14-36-30(28-25(33)5-4-6-26(28)34)24-13-20(32)9-12-23(24)29(19)39-31/h4-13,15,22,35H,1,14,16-17H2,2H3,(H,37,38,39)
• InChIKey: VWFTXWDBUCPMID-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 65.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

The IUPAC name of 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 176538127) is 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

What is the SMILES notation for 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

The canonical SMILES for 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine is C=C=C(c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)N1CC(NC)C1.

What is the InChIKey of 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

The InChIKey is VWFTXWDBUCPMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF2N6/c1-3-27(40-16-22(17-40)35-2)18-7-10-21(11-8-18)38-31-37-15-19-14-36-30(28-25(33)5-4-6-26(28)34)24-13-20(32)9-12-23(24)29(19)39-31/h4-13,15,22,35H,1,14,16-17H2,2H3,(H,37,38,39).

What are the key properties of 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 555.03 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 176538127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).