N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide

C26H37ClN6O3S — CID 56666621

IUPACN-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)C4CC4)n3)cc2CC1
InChIInChI=1S/C26H37ClN6O3S/c1-36-15-14-33-12-10-18-6-7-20(16-19(18)11-13-33)29-26-28-17-22(27)25(31-26)30-23-4-2-3-5-24(23)32-37(34,35)21-8-9-21/h6-7,16-17,21,23-24,32H,2-5,8-15H2,1H3,(H2,28,29,30,31)/t23-,24-/m1/s1
InChIKeyVCDZNTKQCSUNQC-DNQXCXABSA-N
MW549.14 g/mol
LogP3.73
Rot. Bonds10

About N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide

N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide (PubChem CID 56666621) has the molecular formula C26H37ClN6O3S and a molecular weight of 549.14 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide
PubChem CID56666621
Molecular FormulaC26H37ClN6O3S
Molecular Weight549.14 g/mol
Exact Mass548.23
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)C4CC4)n3)cc2CC1
InChIInChI=1S/C26H37ClN6O3S/c1-36-15-14-33-12-10-18-6-7-20(16-19(18)11-13-33)29-26-28-17-22(27)25(31-26)30-23-4-2-3-5-24(23)32-37(34,35)21-8-9-21/h6-7,16-17,21,23-24,32H,2-5,8-15H2,1H3,(H2,28,29,30,31)/t23-,24-/m1/s1
InChIKeyVCDZNTKQCSUNQC-DNQXCXABSA-N
XLogP3.73
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.14
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide (CID 56666621) is N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide is COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)C4CC4)n3)cc2CC1.
What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide?
The InChIKey is VCDZNTKQCSUNQC-DNQXCXABSA-N. The full InChI is InChI=1S/C26H37ClN6O3S/c1-36-15-14-33-12-10-18-6-7-20(16-19(18)11-13-33)29-26-28-17-22(27)25(31-26)30-23-4-2-3-5-24(23)32-37(34,35)21-8-9-21/h6-7,16-17,21,23-24,32H,2-5,8-15H2,1H3,(H2,28,29,30,31)/t23-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide?
N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide has a molecular weight of 549.14 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropanesulfonamide is sourced from PubChem (CID 56666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).