N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C21H30ClN7O2S — CID 90839037

IUPACN-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ccc2c(c1)NCCNC2)c1ncc(Cl)c(N[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1
InChIInChI=1S/C21H30ClN7O2S/c1-29(15-8-7-14-12-23-9-10-24-19(14)11-15)21-25-13-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,30)31/h7-8,11,13,17-18,23-24,28H,3-6,9-10,12H2,1-2H3,(H,25,26,27)/t17-,18-/m1/s1
InChIKeyVZLYKUFQRUTMKM-QZTJIDSGSA-N
MW480.04 g/mol
LogP2.69
Rot. Bonds6

About N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 90839037) has the molecular formula C21H30ClN7O2S and a molecular weight of 480.04 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID90839037
Molecular FormulaC21H30ClN7O2S
Molecular Weight480.04 g/mol
Exact Mass479.19
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ccc2c(c1)NCCNC2)c1ncc(Cl)c(N[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1
InChIInChI=1S/C21H30ClN7O2S/c1-29(15-8-7-14-12-23-9-10-24-19(14)11-15)21-25-13-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,30)31/h7-8,11,13,17-18,23-24,28H,3-6,9-10,12H2,1-2H3,(H,25,26,27)/t17-,18-/m1/s1
InChIKeyVZLYKUFQRUTMKM-QZTJIDSGSA-N
XLogP2.69
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.04
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 90839037) is N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CN(c1ccc2c(c1)NCCNC2)c1ncc(Cl)c(N[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1.
What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is VZLYKUFQRUTMKM-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H30ClN7O2S/c1-29(15-8-7-14-12-23-9-10-24-19(14)11-15)21-25-13-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,30)31/h7-8,11,13,17-18,23-24,28H,3-6,9-10,12H2,1-2H3,(H,25,26,27)/t17-,18-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 480.04 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[5-chloro-2-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 90839037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).