(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane

C29H28ClN7O — CID 158190780

IUPAC(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane
SMILESC.NC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccn3)=NC4)cc2)C1
InChIInChI=1S/C28H24ClN7O.CH4/c29-19-6-9-22-23(13-19)26(24-3-1-2-11-31-24)32-14-18-15-33-28(35-25(18)22)34-21-7-4-17(5-8-21)27(37)36-12-10-20(30)16-36;/h1-9,11,13,15,20H,10,12,14,16,30H2,(H,33,34,35);1H4
InChIKeyFZSMWKJZRMZDDW-UHFFFAOYSA-N
MW526.04 g/mol
LogP5.10
Rot. Bonds4

About (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane

(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane (PubChem CID 158190780) has the molecular formula C29H28ClN7O and a molecular weight of 526.04 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane
PubChem CID158190780
Molecular FormulaC29H28ClN7O
Molecular Weight526.04 g/mol
Exact Mass525.20
IUPAC Name(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane
SMILESC.NC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccn3)=NC4)cc2)C1
InChIInChI=1S/C28H24ClN7O.CH4/c29-19-6-9-22-23(13-19)26(24-3-1-2-11-31-24)32-14-18-15-33-28(35-25(18)22)34-21-7-4-17(5-8-21)27(37)36-12-10-20(30)16-36;/h1-9,11,13,15,20H,10,12,14,16,30H2,(H,33,34,35);1H4
InChIKeyFZSMWKJZRMZDDW-UHFFFAOYSA-N
XLogP5.10
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane with MolForge

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Related Compounds

4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
CID 160550806
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(3-fluoro-2-pyridinyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone;methane
CID 161125450
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 163960202
[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane
CID 160577645
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
CID 159753952
(3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 143138036
[4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 70823252
[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane
CID 158859302
(3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
CID 91130103
(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone
CID 71076459
[4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 89339286

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane (CID 158190780) is (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane is C.NC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccn3)=NC4)cc2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane?
The InChIKey is FZSMWKJZRMZDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O.CH4/c29-19-6-9-22-23(13-19)26(24-3-1-2-11-31-24)32-14-18-15-33-28(35-25(18)22)34-21-7-4-17(5-8-21)27(37)36-12-10-20(30)16-36;/h1-9,11,13,15,20H,10,12,14,16,30H2,(H,33,34,35);1H4.
What are the key properties of (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane?
(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane has a molecular weight of 526.04 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane is sourced from PubChem (CID 158190780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).