N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide

C23H29ClN8O4S — CID 90023649

IUPACN-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cccc(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H29ClN8O4S/c1-30(37(2,34)35)14-18-5-3-4-17(10-18)11-25-22-20(24)13-26-23(29-22)28-19-12-27-32(15-19)16-21(33)31-6-8-36-9-7-31/h3-5,10,12-13,15H,6-9,11,14,16H2,1-2H3,(H2,25,26,28,29)
InChIKeyTVTOOUJYGJJNNA-UHFFFAOYSA-N
MW549.06 g/mol
LogP1.93
Rot. Bonds10

About N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide

N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 90023649) has the molecular formula C23H29ClN8O4S and a molecular weight of 549.06 g/mol. Its IUPAC name is N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
PubChem CID90023649
Molecular FormulaC23H29ClN8O4S
Molecular Weight549.06 g/mol
Exact Mass548.17
IUPAC NameN-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cccc(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H29ClN8O4S/c1-30(37(2,34)35)14-18-5-3-4-17(10-18)11-25-22-20(24)13-26-23(29-22)28-19-12-27-32(15-19)16-21(33)31-6-8-36-9-7-31/h3-5,10,12-13,15H,6-9,11,14,16H2,1-2H3,(H2,25,26,28,29)
InChIKeyTVTOOUJYGJJNNA-UHFFFAOYSA-N
XLogP1.93
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide (CID 90023649) is N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide is CN(Cc1cccc(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is TVTOOUJYGJJNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN8O4S/c1-30(37(2,34)35)14-18-5-3-4-17(10-18)11-25-22-20(24)13-26-23(29-22)28-19-12-27-32(15-19)16-21(33)31-6-8-36-9-7-31/h3-5,10,12-13,15H,6-9,11,14,16H2,1-2H3,(H2,25,26,28,29).
What are the key properties of N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide?
N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 549.06 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90023649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).