N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C28H35N5O2S — CID 25101439

IUPACN-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Nc2cc(-c3cccc(CN4CCCCC4)c3)ncn2)cc1)NC1CCCC1
InChIInChI=1S/C28H35N5O2S/c34-36(35,32-26-9-2-3-10-26)20-22-11-13-25(14-12-22)31-28-18-27(29-21-30-28)24-8-6-7-23(17-24)19-33-15-4-1-5-16-33/h6-8,11-14,17-18,21,26,32H,1-5,9-10,15-16,19-20H2,(H,29,30,31)
InChIKeyXYTDOSJQFBDHTH-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.24
Rot. Bonds9

About N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 25101439) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID25101439
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC NameN-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Nc2cc(-c3cccc(CN4CCCCC4)c3)ncn2)cc1)NC1CCCC1
InChIInChI=1S/C28H35N5O2S/c34-36(35,32-26-9-2-3-10-26)20-22-11-13-25(14-12-22)31-28-18-27(29-21-30-28)24-8-6-7-23(17-24)19-33-15-4-1-5-16-33/h6-8,11-14,17-18,21,26,32H,1-5,9-10,15-16,19-20H2,(H,29,30,31)
InChIKeyXYTDOSJQFBDHTH-UHFFFAOYSA-N
XLogP5.24
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25101583
[4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25101436
N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25101280
N-[4-(morpholin-4-ylmethyl)phenyl]-6-phenylpyrimidin-4-amine
CID 108773217
N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783567
1-[3-(aminomethyl)phenyl]-N-cyclopentylmethanesulfonamide
CID 54885816
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650
1-phenyl-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methanesulfonamide
CID 125441693
6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 58119058
N-[(1R,2R)-2-aminocyclohexyl]-4-[[6-[3-(methanesulfonamido)phenyl]pyrimidin-4-yl]amino]benzamide
CID 91592527
N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide
CID 11886166
N-(1-cyclopentylpiperidin-4-yl)-1-phenylmethanesulfonamide
CID 110752104

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 25101439) is N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(Nc2cc(-c3cccc(CN4CCCCC4)c3)ncn2)cc1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is XYTDOSJQFBDHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c34-36(35,32-26-9-2-3-10-26)20-22-11-13-25(14-12-22)31-28-18-27(29-21-30-28)24-8-6-7-23(17-24)19-33-15-4-1-5-16-33/h6-8,11-14,17-18,21,26,32H,1-5,9-10,15-16,19-20H2,(H,29,30,31).
What are the key properties of N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 505.69 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[4-[[6-[3-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 25101439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).