2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide

C44H52N14O9S2 — CID 159312597

IUPAC2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide
SMILESNS(=O)(=O)CC1CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)C1.NS(=O)(=O)CC1CCNC1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1
InChIInChI=1S/C22H25N7O4S.C17H15N5O3.C5H12N2O2S/c23-34(31,32)13-14-5-6-29(12-14)20(30)9-19-27-28-21(33-19)17-10-24-22(25-11-17)26-18-7-15-3-1-2-4-16(15)8-18;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;6-10(8,9)4-5-1-2-7-3-5/h1-4,10-11,14,18H,5-9,12-13H2,(H2,23,31,32)(H,24,25,26);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);5,7H,1-4H2,(H2,6,8,9)
InChIKeyLCSVOCFDTZQONU-UHFFFAOYSA-N
MW985.12 g/mol
LogP1.40
Rot. Bonds14

About 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide

2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide (PubChem CID 159312597) has the molecular formula C44H52N14O9S2 and a molecular weight of 985.12 g/mol. Its IUPAC name is 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide.

Molecular Properties

Compound Name2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide
PubChem CID159312597
Molecular FormulaC44H52N14O9S2
Molecular Weight985.12 g/mol
Exact Mass984.35
IUPAC Name2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide
SMILESNS(=O)(=O)CC1CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)C1.NS(=O)(=O)CC1CCNC1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1
InChIInChI=1S/C22H25N7O4S.C17H15N5O3.C5H12N2O2S/c23-34(31,32)13-14-5-6-29(12-14)20(30)9-19-27-28-21(33-19)17-10-24-22(25-11-17)26-18-7-15-3-1-2-4-16(15)8-18;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;6-10(8,9)4-5-1-2-7-3-5/h1-4,10-11,14,18H,5-9,12-13H2,(H2,23,31,32)(H,24,25,26);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);5,7H,1-4H2,(H2,6,8,9)
InChIKeyLCSVOCFDTZQONU-UHFFFAOYSA-N
XLogP1.40
TPSA343.42 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.12
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide?
The IUPAC name of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide (CID 159312597) is 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide.
What is the SMILES notation for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide?
The canonical SMILES for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide is NS(=O)(=O)CC1CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)C1.NS(=O)(=O)CC1CCNC1.O=C(O)Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1.
What is the InChIKey of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide?
The InChIKey is LCSVOCFDTZQONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S.C17H15N5O3.C5H12N2O2S/c23-34(31,32)13-14-5-6-29(12-14)20(30)9-19-27-28-21(33-19)17-10-24-22(25-11-17)26-18-7-15-3-1-2-4-16(15)8-18;23-15(24)7-14-21-22-16(25-14)12-8-18-17(19-9-12)20-13-5-10-3-1-2-4-11(10)6-13;6-10(8,9)4-5-1-2-7-3-5/h1-4,10-11,14,18H,5-9,12-13H2,(H2,23,31,32)(H,24,25,26);1-4,8-9,13H,5-7H2,(H,23,24)(H,18,19,20);5,7H,1-4H2,(H2,6,8,9).
What are the key properties of 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide?
2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide has a molecular weight of 985.12 g/mol, XLogP of 1.40, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid;[1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]pyrrolidin-3-yl]methanesulfonamide;pyrrolidin-3-ylmethanesulfonamide is sourced from PubChem (CID 159312597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).