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

C35H47ClN8O6S — CID 171491345

About 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

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 (PubChem CID 171491345) has the molecular formula C35H47ClN8O6S and a molecular weight of 743.33 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171491345
• Molecular Formula: C35H47ClN8O6S
• Molecular Weight: 743.33 g/mol
• Exact Mass: 742.30
• IUPAC Name: 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
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(C(=O)OC(C)C)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1
• InChI: InChI=1S/C35H47ClN8O6S/c1-22(2)50-34(45)25-21-37-35(40-33(25)38-27-19-31-23(9-16-49-31)17-30(27)42(4)51(6,46)47)39-28-18-26(36)29(20-32(28)48-5)44-10-7-24(8-11-44)43-14-12-41(3)13-15-43/h17-22,24H,7-16H2,1-6H3,(H2,37,38,39,40)
• InChIKey: ZNIKNBAXZOVTGP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 141.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.33
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(C(=O)OC(C)C)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1.

What is the InChIKey of 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?

The InChIKey is ZNIKNBAXZOVTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN8O6S/c1-22(2)50-34(45)25-21-37-35(40-33(25)38-27-19-31-23(9-16-49-31)17-30(27)42(4)51(6,46)47)39-28-18-26(36)29(20-32(28)48-5)44-10-7-24(8-11-44)43-14-12-41(3)13-15-43/h17-22,24H,7-16H2,1-6H3,(H2,37,38,39,40).

What are the key properties of 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?

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 has a molecular weight of 743.33 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171491345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).