N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide

C31H42N8O4S2 — CID 162719441

IUPACN-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(NC(C)C)cc1Nc1nc(Nc2ccccc2N(OC)S(C)(=O)=O)c2sccc2n1
InChIInChI=1S/C31H42N8O4S2/c1-20(2)32-24-18-25(28(42-5)19-27(24)38-15-12-21(13-16-38)37(3)4)35-31-34-23-14-17-44-29(23)30(36-31)33-22-10-8-9-11-26(22)39(43-6)45(7,40)41/h8-11,14,17-21,32H,12-13,15-16H2,1-7H3,(H2,33,34,35,36)
InChIKeyZHTYVRHEHQPWGW-UHFFFAOYSA-N
MW654.86 g/mol
LogP5.87
Rot. Bonds12

About N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide

N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide (PubChem CID 162719441) has the molecular formula C31H42N8O4S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide
PubChem CID162719441
Molecular FormulaC31H42N8O4S2
Molecular Weight654.86 g/mol
Exact Mass654.28
IUPAC NameN-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(NC(C)C)cc1Nc1nc(Nc2ccccc2N(OC)S(C)(=O)=O)c2sccc2n1
InChIInChI=1S/C31H42N8O4S2/c1-20(2)32-24-18-25(28(42-5)19-27(24)38-15-12-21(13-16-38)37(3)4)35-31-34-23-14-17-44-29(23)30(36-31)33-22-10-8-9-11-26(22)39(43-6)45(7,40)41/h8-11,14,17-21,32H,12-13,15-16H2,1-7H3,(H2,33,34,35,36)
InChIKeyZHTYVRHEHQPWGW-UHFFFAOYSA-N
XLogP5.87
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155424753
N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306022
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
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 153424277
1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155745153
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
CID 142284864
2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 138721256
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721309
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306238
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide?
The IUPAC name of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide (CID 162719441) is N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide.
What is the SMILES notation for N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide?
The canonical SMILES for N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide is COc1cc(N2CCC(N(C)C)CC2)c(NC(C)C)cc1Nc1nc(Nc2ccccc2N(OC)S(C)(=O)=O)c2sccc2n1.
What is the InChIKey of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide?
The InChIKey is ZHTYVRHEHQPWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4S2/c1-20(2)32-24-18-25(28(42-5)19-27(24)38-15-12-21(13-16-38)37(3)4)35-31-34-23-14-17-44-29(23)30(36-31)33-22-10-8-9-11-26(22)39(43-6)45(7,40)41/h8-11,14,17-21,32H,12-13,15-16H2,1-7H3,(H2,33,34,35,36).
What are the key properties of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide?
N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide has a molecular weight of 654.86 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methoxymethanesulfonamide is sourced from PubChem (CID 162719441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).