5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide

C31H42IN7O4S — CID 71088595

IUPAC5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1CCN1CCN(C)CC1
InChIInChI=1S/C31H42IN7O4S/c1-20(2)43-27-17-22(11-12-39-15-13-38(6)14-16-39)23(30(40)33-5)18-26(27)36-31-34-19-24(32)29(37-31)35-25-9-7-8-10-28(25)44(41,42)21(3)4/h7-10,17-21H,11-16H2,1-6H3,(H,33,40)(H2,34,35,36,37)
InChIKeyHGFGMCJKKZINBB-UHFFFAOYSA-N
MW735.69 g/mol
LogP4.69
Rot. Bonds12

About 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide

5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide (PubChem CID 71088595) has the molecular formula C31H42IN7O4S and a molecular weight of 735.69 g/mol. Its IUPAC name is 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide
PubChem CID71088595
Molecular FormulaC31H42IN7O4S
Molecular Weight735.69 g/mol
Exact Mass735.21
IUPAC Name5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1CCN1CCN(C)CC1
InChIInChI=1S/C31H42IN7O4S/c1-20(2)43-27-17-22(11-12-39-15-13-38(6)14-16-39)23(30(40)33-5)18-26(27)36-31-34-19-24(32)29(37-31)35-25-9-7-8-10-28(25)44(41,42)21(3)4/h7-10,17-21H,11-16H2,1-6H3,(H,33,40)(H2,34,35,36,37)
InChIKeyHGFGMCJKKZINBB-UHFFFAOYSA-N
XLogP4.69
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.69
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide (CID 71088595) is 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide is CNC(=O)c1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1CCN1CCN(C)CC1.
What is the InChIKey of 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide?
The InChIKey is HGFGMCJKKZINBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42IN7O4S/c1-20(2)43-27-17-22(11-12-39-15-13-38(6)14-16-39)23(30(40)33-5)18-26(27)36-31-34-19-24(32)29(37-31)35-25-9-7-8-10-28(25)44(41,42)21(3)4/h7-10,17-21H,11-16H2,1-6H3,(H,33,40)(H2,34,35,36,37).
What are the key properties of 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide?
5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide has a molecular weight of 735.69 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-iodo-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 71088595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).