N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide

C22H27ClN8O2S — CID 175450293

IUPACN-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
SMILESCC1(C)CNCCc2cc(Nc3ncc(Cl)c(NCc4nccnc4NS(C)(=O)=O)n3)ccc21
InChIInChI=1S/C22H27ClN8O2S/c1-22(2)13-24-7-6-14-10-15(4-5-16(14)22)29-21-28-11-17(23)19(30-21)27-12-18-20(26-9-8-25-18)31-34(3,32)33/h4-5,8-11,24H,6-7,12-13H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyFHQOTNQLJYZPNQ-UHFFFAOYSA-N
MW503.03 g/mol
LogP3.07
Rot. Bonds7

About N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide

N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide (PubChem CID 175450293) has the molecular formula C22H27ClN8O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
PubChem CID175450293
Molecular FormulaC22H27ClN8O2S
Molecular Weight503.03 g/mol
Exact Mass502.17
IUPAC NameN-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
SMILESCC1(C)CNCCc2cc(Nc3ncc(Cl)c(NCc4nccnc4NS(C)(=O)=O)n3)ccc21
InChIInChI=1S/C22H27ClN8O2S/c1-22(2)13-24-7-6-14-10-15(4-5-16(14)22)29-21-28-11-17(23)19(30-21)27-12-18-20(26-9-8-25-18)31-34(3,32)33/h4-5,8-11,24H,6-7,12-13H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyFHQOTNQLJYZPNQ-UHFFFAOYSA-N
XLogP3.07
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride
CID 168876665
N-[3-[[[5-chloro-2-[[(7R)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 168876675
N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 168876517
2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 175450212
5-[[5-chloro-4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 11740476
N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522
3-(2,6-dichlorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521445
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
N-[5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-3-yl]methanesulfonamide
CID 168889536
1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 170568303
ethane;N-[3-[[[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 178020120

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?
The IUPAC name of N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide (CID 175450293) is N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide is CC1(C)CNCCc2cc(Nc3ncc(Cl)c(NCc4nccnc4NS(C)(=O)=O)n3)ccc21.
What is the InChIKey of N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?
The InChIKey is FHQOTNQLJYZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O2S/c1-22(2)13-24-7-6-14-10-15(4-5-16(14)22)29-21-28-11-17(23)19(30-21)27-12-18-20(26-9-8-25-18)31-34(3,32)33/h4-5,8-11,24H,6-7,12-13H2,1-3H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide?
N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide has a molecular weight of 503.03 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide is sourced from PubChem (CID 175450293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).