N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

C23H27N5O2S — CID 46882471

IUPACN-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O2S/c1-31(29,30)27-21-11-7-19(8-12-21)22-13-14-24-23(26-22)25-20-9-5-18(6-10-20)17-28-15-3-2-4-16-28/h5-14,27H,2-4,15-17H2,1H3,(H,24,25,26)
InChIKeyYATMAUBCVFJJHK-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.24
Rot. Bonds7

About N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 46882471) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID46882471
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O2S/c1-31(29,30)27-21-11-7-19(8-12-21)22-13-14-24-23(26-22)25-20-9-5-18(6-10-20)17-28-15-3-2-4-16-28/h5-14,27H,2-4,15-17H2,1H3,(H,24,25,26)
InChIKeyYATMAUBCVFJJHK-UHFFFAOYSA-N
XLogP4.24
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 46882471) is N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is YATMAUBCVFJJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-31(29,30)27-21-11-7-19(8-12-21)22-13-14-24-23(26-22)25-20-9-5-18(6-10-20)17-28-15-3-2-4-16-28/h5-14,27H,2-4,15-17H2,1H3,(H,24,25,26).
What are the key properties of N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 437.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 46882471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).