(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone

C30H26ClFN6O — CID 24738253

IUPAC(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
SMILESNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2)CC1
InChIInChI=1S/C30H26ClFN6O/c31-20-7-10-23-25(15-20)28(24-3-1-2-4-26(24)32)34-16-19-17-35-30(37-27(19)23)36-22-8-5-18(6-9-22)29(39)38-13-11-21(33)12-14-38/h1-10,15,17,21H,11-14,16,33H2,(H,35,36,37)
InChIKeyYRGWWSZGYSMKIX-UHFFFAOYSA-N
MW541.03 g/mol
LogP5.59
Rot. Bonds4

About (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone

(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 24738253) has the molecular formula C30H26ClFN6O and a molecular weight of 541.03 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
PubChem CID24738253
Molecular FormulaC30H26ClFN6O
Molecular Weight541.03 g/mol
Exact Mass540.18
IUPAC Name(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
SMILESNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2)CC1
InChIInChI=1S/C30H26ClFN6O/c31-20-7-10-23-25(15-20)28(24-3-1-2-4-26(24)32)34-16-19-17-35-30(37-27(19)23)36-22-8-5-18(6-9-22)29(39)38-13-11-21(33)12-14-38/h1-10,15,17,21H,11-14,16,33H2,(H,35,36,37)
InChIKeyYRGWWSZGYSMKIX-UHFFFAOYSA-N
XLogP5.59
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 24738253) is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is NC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
The InChIKey is YRGWWSZGYSMKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O/c31-20-7-10-23-25(15-20)28(24-3-1-2-4-26(24)32)34-16-19-17-35-30(37-27(19)23)36-22-8-5-18(6-9-22)29(39)38-13-11-21(33)12-14-38/h1-10,15,17,21H,11-14,16,33H2,(H,35,36,37).
What are the key properties of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 541.03 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 24738253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).