N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide

C31H43ClN8O4S — CID 171491619

IUPACN-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ccc(Nc2nc(Nc3cc(CC)c(N4CCC(N5CCNCC5)CC4)cc3OC)ncc2Cl)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C31H43ClN8O4S/c1-6-21-17-26(29(44-4)19-27(21)40-13-9-22(10-14-40)39-15-11-33-12-16-39)36-31-34-20-24(32)30(37-31)35-25-8-7-23(43-3)18-28(25)38(2)45(5,41)42/h7-8,17-20,22,33H,6,9-16H2,1-5H3,(H2,34,35,36,37)/i3D3
InChIKeyBRWQQFBPCJSZFX-HPRDVNIFSA-N
MW662.28 g/mol
LogP4.47
Rot. Bonds12

About N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide

N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide (PubChem CID 171491619) has the molecular formula C31H43ClN8O4S and a molecular weight of 662.28 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide
PubChem CID171491619
Molecular FormulaC31H43ClN8O4S
Molecular Weight662.28 g/mol
Exact Mass661.30
IUPAC NameN-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ccc(Nc2nc(Nc3cc(CC)c(N4CCC(N5CCNCC5)CC4)cc3OC)ncc2Cl)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C31H43ClN8O4S/c1-6-21-17-26(29(44-4)19-27(21)40-13-9-22(10-14-40)39-15-11-33-12-16-39)36-31-34-20-24(32)30(37-31)35-25-8-7-23(43-3)18-28(25)38(2)45(5,41)42/h7-8,17-20,22,33H,6,9-16H2,1-5H3,(H2,34,35,36,37)/i3D3
InChIKeyBRWQQFBPCJSZFX-HPRDVNIFSA-N
XLogP4.47
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.28
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[2-[[5-chloro-2-[4-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]-N-(trideuteriomethyl)methanesulfonamide
CID 171491601
N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278204
5-chloro-4-N-[3,4-dimethoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 167607238
N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394520
N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 165394707
N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155414950
5-chloro-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167706400
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 165394517
N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-methylprop-1-enyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 168834001
N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 165395035
5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 165395030
5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240202

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide (CID 171491619) is N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide is [2H]C([2H])([2H])Oc1ccc(Nc2nc(Nc3cc(CC)c(N4CCC(N5CCNCC5)CC4)cc3OC)ncc2Cl)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide?
The InChIKey is BRWQQFBPCJSZFX-HPRDVNIFSA-N. The full InChI is InChI=1S/C31H43ClN8O4S/c1-6-21-17-26(29(44-4)19-27(21)40-13-9-22(10-14-40)39-15-11-33-12-16-39)36-31-34-20-24(32)30(37-31)35-25-8-7-23(43-3)18-28(25)38(2)45(5,41)42/h7-8,17-20,22,33H,6,9-16H2,1-5H3,(H2,34,35,36,37)/i3D3.
What are the key properties of N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide?
N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide has a molecular weight of 662.28 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(trideuteriomethoxy)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 171491619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).