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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Related Compounds

N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
CID 134238434
N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 69225261
N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 71025276
4-(6-amino-3-pyridinyl)-N-[3-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 135208279
4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 18327482
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11717857
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
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4-methyl-6-(1H-pyrazol-5-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141174303
2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 126497735
N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-2-sulfonamide
CID 64590840
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368

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).