4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

C29H37FN6O3S — CID 146242962

IUPAC4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)CC1
InChIInChI=1S/C29H37FN6O3S/c1-33(2)40(38,39)25-12-10-24(11-13-25)36-20-23(32-28(29(36)37)35-17-15-34(3)16-18-35)5-4-14-31-27-19-26(27)21-6-8-22(30)9-7-21/h6-13,20,26-27,31H,4-5,14-19H2,1-3H3/t26-,27+/m0/s1
InChIKeyFBUMXUQYTUVUSF-RRPNLBNLSA-N
MW568.72 g/mol
LogP2.45
Rot. Bonds10

About 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146242962) has the molecular formula C29H37FN6O3S and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID146242962
Molecular FormulaC29H37FN6O3S
Molecular Weight568.72 g/mol
Exact Mass568.26
IUPAC Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)CC1
InChIInChI=1S/C29H37FN6O3S/c1-33(2)40(38,39)25-12-10-24(11-13-25)36-20-23(32-28(29(36)37)35-17-15-34(3)16-18-35)5-4-14-31-27-19-26(27)21-6-8-22(30)9-7-21/h6-13,20,26-27,31H,4-5,14-19H2,1-3H3/t26-,27+/m0/s1
InChIKeyFBUMXUQYTUVUSF-RRPNLBNLSA-N
XLogP2.45
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 146242962) is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is CN1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)CC1.
What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FBUMXUQYTUVUSF-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H37FN6O3S/c1-33(2)40(38,39)25-12-10-24(11-13-25)36-20-23(32-28(29(36)37)35-17-15-34(3)16-18-35)5-4-14-31-27-19-26(27)21-6-8-22(30)9-7-21/h6-13,20,26-27,31H,4-5,14-19H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 568.72 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146242962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).