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

C31H40Cl2N8O4S — CID 165395035

IUPACN-[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
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1
InChIInChI=1S/C31H40Cl2N8O4S/c1-38-10-12-40(13-11-38)21-5-8-41(9-6-21)26-18-29(44-3)25(16-22(26)32)36-31-34-19-23(33)30(37-31)35-24-17-28-20(7-14-45-28)15-27(24)39(2)46(4,42)43/h15-19,21H,5-14H2,1-4H3,(H2,34,35,36,37)
InChIKeyITUJRCPGXKXMGM-UHFFFAOYSA-N
MW691.69 g/mol
LogP4.83
Rot. Bonds9

About 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

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 (PubChem CID 165395035) has the molecular formula C31H40Cl2N8O4S and a molecular weight of 691.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165395035
Molecular FormulaC31H40Cl2N8O4S
Molecular Weight691.69 g/mol
Exact Mass690.23
IUPAC NameN-[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
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1
InChIInChI=1S/C31H40Cl2N8O4S/c1-38-10-12-40(13-11-38)21-5-8-41(9-6-21)26-18-29(44-3)25(16-22(26)32)36-31-34-19-23(33)30(37-31)35-24-17-28-20(7-14-45-28)15-27(24)39(2)46(4,42)43/h15-19,21H,5-14H2,1-4H3,(H2,34,35,36,37)
InChIKeyITUJRCPGXKXMGM-UHFFFAOYSA-N
XLogP4.83
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 171491266
N-[6-[[5-chloro-2-[5-ethenyl-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 171491241
propan-2-yl 2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[[5-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine-5-carboxylate
CID 171491345
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
CID 165395061
N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide
CID 171491242
N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 171491234
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
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106
N-[4,5-dichloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395029
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395090
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278050
N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 170547382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1.
What is the InChIKey of 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?
The InChIKey is ITUJRCPGXKXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N8O4S/c1-38-10-12-40(13-11-38)21-5-8-41(9-6-21)26-18-29(44-3)25(16-22(26)32)36-31-34-19-23(33)30(37-31)35-24-17-28-20(7-14-45-28)15-27(24)39(2)46(4,42)43/h15-19,21H,5-14H2,1-4H3,(H2,34,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 691.69 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).