5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide

C25H27N5O3S — CID 147693887

IUPAC5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCC(S(=O)(=O)c4ccccc4)C3)nc2)c1
InChIInChI=1S/C25H27N5O3S/c26-24(27)14-21(31)10-9-18-5-4-6-19(13-18)20-15-28-25(29-16-20)30-12-11-23(17-30)34(32,33)22-7-2-1-3-8-22/h1-8,13,15-16,23H,9-12,14,17H2,(H3,26,27)
InChIKeyGRMRUSDROHBCPL-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.02
Rot. Bonds9

About 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide

5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide (PubChem CID 147693887) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide.

Molecular Properties

Compound Name5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
PubChem CID147693887
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCC(S(=O)(=O)c4ccccc4)C3)nc2)c1
InChIInChI=1S/C25H27N5O3S/c26-24(27)14-21(31)10-9-18-5-4-6-19(13-18)20-15-28-25(29-16-20)30-12-11-23(17-30)34(32,33)22-7-2-1-3-8-22/h1-8,13,15-16,23H,9-12,14,17H2,(H3,26,27)
InChIKeyGRMRUSDROHBCPL-UHFFFAOYSA-N
XLogP3.02
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 153085217
5-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 148605981
3-oxo-5-[3-[2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]pentanimidamide
CID 152789796
2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 152860867
5-[3-[2-[2-hydroxyethyl(methyl)amino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 147606694
3-oxo-5-[3-[2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]pentanimidamide
CID 161222794
5-[3-[2-[(1-methylbenzimidazol-2-yl)methylamino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 162055831
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine
CID 139028839
3-(4-naphthalen-2-ylsulfonylpiperidin-1-yl)-3-oxopropanimidamide
CID 130387637
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The IUPAC name of 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide (CID 147693887) is 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide.
What is the SMILES notation for 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The canonical SMILES for 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide is [H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCC(S(=O)(=O)c4ccccc4)C3)nc2)c1.
What is the InChIKey of 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The InChIKey is GRMRUSDROHBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c26-24(27)14-21(31)10-9-18-5-4-6-19(13-18)20-15-28-25(29-16-20)30-12-11-23(17-30)34(32,33)22-7-2-1-3-8-22/h1-8,13,15-16,23H,9-12,14,17H2,(H3,26,27).
What are the key properties of 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide has a molecular weight of 477.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide is sourced from PubChem (CID 147693887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).