N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide

C24H29N5O3S — CID 44525941

IUPACN-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)cc1
InChIInChI=1S/C24H29N5O3S/c1-3-4-18-5-11-22(12-6-18)33(30,31)28-20-14-16-29(17-20)23-13-15-25-24(27-23)26-19-7-9-21(32-2)10-8-19/h5-13,15,20,28H,3-4,14,16-17H2,1-2H3,(H,25,26,27)
InChIKeyWVNYAVDCHJJNOQ-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.74
Rot. Bonds9

About N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide

N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide (PubChem CID 44525941) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide
PubChem CID44525941
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)cc1
InChIInChI=1S/C24H29N5O3S/c1-3-4-18-5-11-22(12-6-18)33(30,31)28-20-14-16-29(17-20)23-13-15-25-24(27-23)26-19-7-9-21(32-2)10-8-19/h5-13,15,20,28H,3-4,14,16-17H2,1-2H3,(H,25,26,27)
InChIKeyWVNYAVDCHJJNOQ-UHFFFAOYSA-N
XLogP3.74
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Fedratinib
CID 16722836
Fedratinib Hydrochloride
CID 67517580
2,4-Disubstituted Pyrimidine 2g
CID 5329420
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-4-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825356
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-3-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825358
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138033
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825357
N-{2-[5-(4-methoxyphenyl)-2-(pyrazin-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825359
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methyl-benzenesulfonamide
CID 5271330
6-[2-(4-Methoxyphenyl)ethylamino]pyridine-3-sulfonamide
CID 9405815
(4-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 10786891
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide (CID 44525941) is N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NC2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)cc1.
What is the InChIKey of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide?
The InChIKey is WVNYAVDCHJJNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-3-4-18-5-11-22(12-6-18)33(30,31)28-20-14-16-29(17-20)23-13-15-25-24(27-23)26-19-7-9-21(32-2)10-8-19/h5-13,15,20,28H,3-4,14,16-17H2,1-2H3,(H,25,26,27).
What are the key properties of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide?
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide has a molecular weight of 467.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 44525941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).