N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C28H40ClN7O4S — CID 67264465

IUPACN-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)CCN(CC(=O)N1CCCC1)CC2
InChIInChI=1S/C28H40ClN7O4S/c1-40-25-16-20-10-14-35(18-26(37)36-11-5-6-12-36)13-9-19(20)15-24(25)32-28-30-17-21(29)27(33-28)31-22-7-3-4-8-23(22)34-41(2,38)39/h15-17,22-23,34H,3-14,18H2,1-2H3,(H2,30,31,32,33)/t22-,23-/m1/s1
InChIKeyWLBKQOKGOYJKRB-DHIUTWEWSA-N
MW606.19 g/mol
LogP3.18
Rot. Bonds9

About N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 67264465) has the molecular formula C28H40ClN7O4S and a molecular weight of 606.19 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID67264465
Molecular FormulaC28H40ClN7O4S
Molecular Weight606.19 g/mol
Exact Mass605.26
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)CCN(CC(=O)N1CCCC1)CC2
InChIInChI=1S/C28H40ClN7O4S/c1-40-25-16-20-10-14-35(18-26(37)36-11-5-6-12-36)13-9-19(20)15-24(25)32-28-30-17-21(29)27(33-28)31-22-7-3-4-8-23(22)34-41(2,38)39/h15-17,22-23,34H,3-14,18H2,1-2H3,(H2,30,31,32,33)/t22-,23-/m1/s1
InChIKeyWLBKQOKGOYJKRB-DHIUTWEWSA-N
XLogP3.18
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.19
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
N-[(1R,2R)-2-[[5-chloro-2-[(4-ethyl-7-methoxy-1-methyl-2-oxo-3,5-dihydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264577
8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 118272683
8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 118272978
N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264155
3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66830097
8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 118272904
N-[(2R)-2-[[5-chloro-2-[[(6R)-6-(2-hydroxyethylamino)-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 91121850
3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67264244
2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77495177
N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 86634049
2-[8-[[5-chloro-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylanilino]pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 67263823

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 67264465) is N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)CCN(CC(=O)N1CCCC1)CC2.
What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is WLBKQOKGOYJKRB-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H40ClN7O4S/c1-40-25-16-20-10-14-35(18-26(37)36-11-5-6-12-36)13-9-19(20)15-24(25)32-28-30-17-21(29)27(33-28)31-22-7-3-4-8-23(22)34-41(2,38)39/h15-17,22-23,34H,3-14,18H2,1-2H3,(H2,30,31,32,33)/t22-,23-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 606.19 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 67264465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).