4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide

C32H32FN7O2S — CID 59828450

IUPAC4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(Cc2cnc3ccccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H32FN7O2S/c1-39(28-15-18-40(19-16-28)22-23-20-24-4-2-3-5-30(24)35-21-23)43(41,42)29-12-10-27(11-13-29)37-32-34-17-14-31(38-32)36-26-8-6-25(33)7-9-26/h2-14,17,20-21,28H,15-16,18-19,22H2,1H3,(H2,34,36,37,38)
InChIKeySGGCLVJZXMNKLW-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.94
Rot. Bonds9

About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 59828450) has the molecular formula C32H32FN7O2S and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
PubChem CID59828450
Molecular FormulaC32H32FN7O2S
Molecular Weight597.72 g/mol
Exact Mass597.23
IUPAC Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(Cc2cnc3ccccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H32FN7O2S/c1-39(28-15-18-40(19-16-28)22-23-20-24-4-2-3-5-30(24)35-21-23)43(41,42)29-12-10-27(11-13-29)37-32-34-17-14-31(38-32)36-26-8-6-25(33)7-9-26/h2-14,17,20-21,28H,15-16,18-19,22H2,1H3,(H2,34,36,37,38)
InChIKeySGGCLVJZXMNKLW-UHFFFAOYSA-N
XLogP5.94
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 51030730
CID 51030730
CID 16750106
CID 16750106
CID 6539017
CID 6539017
CID 9207874
CID 9207874
CID 49872925
CID 49872925
CID 49872927
CID 49872927
CID 90469115
CID 90469115
CID 155391406
CID 155391406
CID 155391672
CID 155391672
CID 155391693
CID 155391693
CID 155391700
CID 155391700
CID 155391735
CID 155391735

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (CID 59828450) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is CN(C1CCN(Cc2cnc3ccccc3c2)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-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is SGGCLVJZXMNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2S/c1-39(28-15-18-40(19-16-28)22-23-20-24-4-2-3-5-30(24)35-21-23)43(41,42)29-12-10-27(11-13-29)37-32-34-17-14-31(38-32)36-26-8-6-25(33)7-9-26/h2-14,17,20-21,28H,15-16,18-19,22H2,1H3,(H2,34,36,37,38).
What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 597.72 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 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-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59828450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).