N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

C22H25N5O2S — CID 46882470

IUPACN-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)cc1
InChIInChI=1S/C22H25N5O2S/c1-30(28,29)26-19-9-7-18(8-10-19)21-11-12-23-22(25-21)24-20-6-4-5-17(15-20)16-27-13-2-3-14-27/h4-12,15,26H,2-3,13-14,16H2,1H3,(H,23,24,25)
InChIKeyJMNXFCIFXVHPEZ-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.85
Rot. Bonds7

About N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 46882470) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID46882470
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)cc1
InChIInChI=1S/C22H25N5O2S/c1-30(28,29)26-19-9-7-18(8-10-19)21-11-12-23-22(25-21)24-20-6-4-5-17(15-20)16-27-13-2-3-14-27/h4-12,15,26H,2-3,13-14,16H2,1H3,(H,23,24,25)
InChIKeyJMNXFCIFXVHPEZ-UHFFFAOYSA-N
XLogP3.85
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 46882470) is N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)cc1.
What is the InChIKey of N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is JMNXFCIFXVHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-30(28,29)26-19-9-7-18(8-10-19)21-11-12-23-22(25-21)24-20-6-4-5-17(15-20)16-27-13-2-3-14-27/h4-12,15,26H,2-3,13-14,16H2,1H3,(H,23,24,25).
What are the key properties of N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 46882470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).