[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone

C23H22N6O — CID 156686081

IUPAC[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
SMILESCNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)cc2)C1
InChIInChI=1S/C23H22N6O/c1-24-19-13-29(14-19)22(30)15-6-8-18(9-7-15)27-23-26-12-17-11-25-10-16-4-2-3-5-20(16)21(17)28-23/h2-10,12,19,24H,11,13-14H2,1H3,(H,26,27,28)
InChIKeyQWGOMMJSRJSJRP-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.86
Rot. Bonds4

About [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone

[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone (PubChem CID 156686081) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
PubChem CID156686081
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
SMILESCNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)cc2)C1
InChIInChI=1S/C23H22N6O/c1-24-19-13-29(14-19)22(30)15-6-8-18(9-7-15)27-23-26-12-17-11-25-10-16-4-2-3-5-20(16)21(17)28-23/h2-10,12,19,24H,11,13-14H2,1H3,(H,26,27,28)
InChIKeyQWGOMMJSRJSJRP-UHFFFAOYSA-N
XLogP2.86
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone with MolForge

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Related Compounds

[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
CID 91437019
N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686034
2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine
CID 156686075
N-(5-methyl-1H-pyrazol-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686090
N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686073
[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-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
CID 90455969
2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 148585912
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
[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
2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 90906135

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone?
The IUPAC name of [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone (CID 156686081) is [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone?
The canonical SMILES for [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone is CNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)cc2)C1.
What is the InChIKey of [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone?
The InChIKey is QWGOMMJSRJSJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-24-19-13-29(14-19)22(30)15-6-8-18(9-7-15)27-23-26-12-17-11-25-10-16-4-2-3-5-20(16)21(17)28-23/h2-10,12,19,24H,11,13-14H2,1H3,(H,26,27,28).
What are the key properties of [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone?
[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone has a molecular weight of 398.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 156686081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).