4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide

C33H34FN7O2S — CID 59828455

IUPAC4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide
SMILESCN(C1CCC(NCc2ccc3ncccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C33H34FN7O2S/c1-41(29-13-9-26(10-14-29)37-22-23-4-17-31-24(21-23)3-2-19-35-31)44(42,43)30-15-11-28(12-16-30)39-33-36-20-18-32(40-33)38-27-7-5-25(34)6-8-27/h2-8,11-12,15-21,26,29,37H,9-10,13-14,22H2,1H3,(H2,36,38,39,40)
InChIKeyJLSQZNIITXODFU-UHFFFAOYSA-N
MW611.75 g/mol
LogP6.37
Rot. Bonds10

About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide (PubChem CID 59828455) has the molecular formula C33H34FN7O2S and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide
PubChem CID59828455
Molecular FormulaC33H34FN7O2S
Molecular Weight611.75 g/mol
Exact Mass611.25
IUPAC Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide
SMILESCN(C1CCC(NCc2ccc3ncccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C33H34FN7O2S/c1-41(29-13-9-26(10-14-29)37-22-23-4-17-31-24(21-23)3-2-19-35-31)44(42,43)30-15-11-28(12-16-30)39-33-36-20-18-32(40-33)38-27-7-5-25(34)6-8-27/h2-8,11-12,15-21,26,29,37H,9-10,13-14,22H2,1H3,(H2,36,38,39,40)
InChIKeyJLSQZNIITXODFU-UHFFFAOYSA-N
XLogP6.37
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide (CID 59828455) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide is CN(C1CCC(NCc2ccc3ncccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide?
The InChIKey is JLSQZNIITXODFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O2S/c1-41(29-13-9-26(10-14-29)37-22-23-4-17-31-24(21-23)3-2-19-35-31)44(42,43)30-15-11-28(12-16-30)39-33-36-20-18-32(40-33)38-27-7-5-25(34)6-8-27/h2-8,11-12,15-21,26,29,37H,9-10,13-14,22H2,1H3,(H2,36,38,39,40).
What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide?
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide has a molecular weight of 611.75 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 59828455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).