azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide

C42H40N10O3 — CID 166784753

IUPACazetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(Nc3cncc(N4CCCC4=O)c3)cn2)cc1.O=C(c1ccc(-c2ccc(Nc3cccnc3)nc2)cc1)N1CCC1
InChIInChI=1S/C22H22N6O2.C20H18N4O/c1-27(2)22(30)16-7-5-15(6-8-16)19-13-25-20(14-24-19)26-17-10-18(12-23-11-17)28-9-3-4-21(28)29;25-20(24-11-2-12-24)16-6-4-15(5-7-16)17-8-9-19(22-13-17)23-18-3-1-10-21-14-18/h5-8,10-14H,3-4,9H2,1-2H3,(H,25,26);1,3-10,13-14H,2,11-12H2,(H,22,23)
InChIKeyTWTJLYJLQUINQW-UHFFFAOYSA-N
MW732.85 g/mol
LogP6.84
Rot. Bonds9

About azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide

azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide (PubChem CID 166784753) has the molecular formula C42H40N10O3 and a molecular weight of 732.85 g/mol. Its IUPAC name is azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide
PubChem CID166784753
Molecular FormulaC42H40N10O3
Molecular Weight732.85 g/mol
Exact Mass732.33
IUPAC Nameazetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(Nc3cncc(N4CCCC4=O)c3)cn2)cc1.O=C(c1ccc(-c2ccc(Nc3cccnc3)nc2)cc1)N1CCC1
InChIInChI=1S/C22H22N6O2.C20H18N4O/c1-27(2)22(30)16-7-5-15(6-8-16)19-13-25-20(14-24-19)26-17-10-18(12-23-11-17)28-9-3-4-21(28)29;25-20(24-11-2-12-24)16-6-4-15(5-7-16)17-8-9-19(22-13-17)23-18-3-1-10-21-14-18/h5-8,10-14H,3-4,9H2,1-2H3,(H,25,26);1,3-10,13-14H,2,11-12H2,(H,22,23)
InChIKeyTWTJLYJLQUINQW-UHFFFAOYSA-N
XLogP6.84
TPSA149.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N,N-dimethyl-4-[6-[[5-[2-oxo-3-[(1R)-1-phenylethyl]imidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]benzamide
CID 142612626
4-[6-[(5-acetamido-3-pyridinyl)amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612561
1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 155225814
2-methyl-N-[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]morpholine-4-carboxamide
CID 142612293
1-(1,3-oxazol-5-ylmethyl)-3-[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612685
N-methyl-4-[6-(pyridin-3-ylamino)-3-pyridinyl]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 142612463
1-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3-pyridin-3-ylurea
CID 58150071
2-amino-N-[4-[[2-oxo-3-[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]imidazolidin-1-yl]methyl]phenyl]acetamide
CID 142612445
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612601
2-cyclopropyl-N-[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]morpholine-4-carboxamide
CID 142612607
tert-butyl N-[3-[3-oxo-3-[[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]propyl]phenyl]carbamate
CID 142612436
4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 161106654

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide?
The IUPAC name of azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide (CID 166784753) is azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide.
What is the SMILES notation for azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide?
The canonical SMILES for azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide is CN(C)C(=O)c1ccc(-c2cnc(Nc3cncc(N4CCCC4=O)c3)cn2)cc1.O=C(c1ccc(-c2ccc(Nc3cccnc3)nc2)cc1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide?
The InChIKey is TWTJLYJLQUINQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C20H18N4O/c1-27(2)22(30)16-7-5-15(6-8-16)19-13-25-20(14-24-19)26-17-10-18(12-23-11-17)28-9-3-4-21(28)29;25-20(24-11-2-12-24)16-6-4-15(5-7-16)17-8-9-19(22-13-17)23-18-3-1-10-21-14-18/h5-8,10-14H,3-4,9H2,1-2H3,(H,25,26);1,3-10,13-14H,2,11-12H2,(H,22,23).
What are the key properties of azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide?
azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide has a molecular weight of 732.85 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[6-(pyridin-3-ylamino)-3-pyridinyl]phenyl]methanone;N,N-dimethyl-4-[5-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrazin-2-yl]benzamide is sourced from PubChem (CID 166784753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).